2-[4-oxo-4-(3,4,5-tribromoanilino)butanoyl]oxyethanesulfonate;propyl 4-[(3-bromophenyl)carbamoyloxy]butanoate;propyl 5-oxo-5-(3,4,5-tribromoanilino)pentanoate;propyl 3-oxo-3-(3,4,5-tribromoanilino)propanoate;propyl 3-[(3,4,5-tribromophenyl)carbamoyloxy]propanoate;2-(2,3,4,5-tetrabromo-6-carboxybenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-cyclohexyloxycarbonylbenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-methoxycarbonylbenzoyl)oxyethanesulfonate

C102H98Br25N5O41S4-4 — CID 158573648

IUPAC2-[4-oxo-4-(3,4,5-tribromoanilino)butanoyl]oxyethanesulfonate;propyl 4-[(3-bromophenyl)carbamoyloxy]butanoate;propyl 5-oxo-5-(3,4,5-tribromoanilino)pentanoate;propyl 3-oxo-3-(3,4,5-tribromoanilino)propanoate;propyl 3-[(3,4,5-tribromophenyl)carbamoyloxy]propanoate;2-(2,3,4,5-tetrabromo-6-carboxybenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-cyclohexyloxycarbonylbenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-methoxycarbonylbenzoyl)oxyethanesulfonate
SMILESCCCOC(=O)CC(=O)Nc1cc(Br)c(Br)c(Br)c1.CCCOC(=O)CCCC(=O)Nc1cc(Br)c(Br)c(Br)c1.CCCOC(=O)CCCOC(=O)Nc1cccc(Br)c1.CCCOC(=O)CCOC(=O)Nc1cc(Br)c(Br)c(Br)c1.COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCCS(=O)(=O)[O-].O=C(CCC(=O)OCCS(=O)(=O)[O-])Nc1cc(Br)c(Br)c(Br)c1.O=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCCS(=O)(=O)[O-].O=C(OCCS(=O)(=O)[O-])c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OC1CCCCC1
InChIInChI=1S/C16H16Br4O7S.C14H16Br3NO3.C14H18BrNO4.C13H14Br3NO4.C12H12Br3NO6S.C12H12Br3NO3.C11H8Br4O7S.C10H6Br4O7S/c17-11-9(15(21)26-6-7-28(23,24)25)10(12(18)14(20)13(11)19)16(22)27-8-4-2-1-3-5-8;1-2-6-21-13(20)5-3-4-12(19)18-9-7-10(15)14(17)11(16)8-9;1-2-8-19-13(17)7-4-9-20-14(18)16-12-6-3-5-11(15)10-12;1-2-4-20-11(18)3-5-21-13(19)17-8-6-9(14)12(16)10(15)7-8;13-8-5-7(6-9(14)12(8)15)16-10(17)1-2-11(18)22-3-4-23(19,20)21;1-2-3-19-11(18)6-10(17)16-7-4-8(13)12(15)9(14)5-7;1-21-10(16)4-5(7(13)9(15)8(14)6(4)12)11(17)22-2-3-23(18,19)20;11-5-3(9(15)16)4(6(12)8(14)7(5)13)10(17)21-1-2-22(18,19)20/h8H,1-7H2,(H,23,24,25);7-8H,2-6H2,1H3,(H,18,19);3,5-6,10H,2,4,7-9H2,1H3,(H,16,18);6-7H,2-5H2,1H3,(H,17,19);5-6H,1-4H2,(H,16,17)(H,19,20,21);4-5H,2-3,6H2,1H3,(H,16,17);2-3H2,1H3,(H,18,19,20);1-2H2,(H,15,16)(H,18,19,20)/p-4
InChIKeyHSJUSPPSEXTMLG-UHFFFAOYSA-J
MW4175.77 g/mol
LogP31.96
Rot. Bonds48

About 2-[4-oxo-4-(3,4,5-tribromoanilino)butanoyl]oxyethanesulfonate;propyl 4-[(3-bromophenyl)carbamoyloxy]butanoate;propyl 5-oxo-5-(3,4,5-tribromoanilino)pentanoate;propyl 3-oxo-3-(3,4,5-tribromoanilino)propanoate;propyl 3-[(3,4,5-tribromophenyl)carbamoyloxy]propanoate;2-(2,3,4,5-tetrabromo-6-carboxybenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-cyclohexyloxycarbonylbenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-methoxycarbonylbenzoyl)oxyethanesulfonate

2-[4-oxo-4-(3,4,5-tribromoanilino)butanoyl]oxyethanesulfonate;propyl 4-[(3-bromophenyl)carbamoyloxy]butanoate;propyl 5-oxo-5-(3,4,5-tribromoanilino)pentanoate;propyl 3-oxo-3-(3,4,5-tribromoanilino)propanoate;propyl 3-[(3,4,5-tribromophenyl)carbamoyloxy]propanoate;2-(2,3,4,5-tetrabromo-6-carboxybenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-cyclohexyloxycarbonylbenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-methoxycarbonylbenzoyl)oxyethanesulfonate (PubChem CID 158573648) has the molecular formula C102H98Br25N5O41S4-4 and a molecular weight of 4175.77 g/mol. Its IUPAC name is 2-[4-oxo-4-(3,4,5-tribromoanilino)butanoyl]oxyethanesulfonate;propyl 4-[(3-bromophenyl)carbamoyloxy]butanoate;propyl 5-oxo-5-(3,4,5-tribromoanilino)pentanoate;propyl 3-oxo-3-(3,4,5-tribromoanilino)propanoate;propyl 3-[(3,4,5-tribromophenyl)carbamoyloxy]propanoate;2-(2,3,4,5-tetrabromo-6-carboxybenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-cyclohexyloxycarbonylbenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-methoxycarbonylbenzoyl)oxyethanesulfonate.

Molecular Properties

Compound Name2-[4-oxo-4-(3,4,5-tribromoanilino)butanoyl]oxyethanesulfonate;propyl 4-[(3-bromophenyl)carbamoyloxy]butanoate;propyl 5-oxo-5-(3,4,5-tribromoanilino)pentanoate;propyl 3-oxo-3-(3,4,5-tribromoanilino)propanoate;propyl 3-[(3,4,5-tribromophenyl)carbamoyloxy]propanoate;2-(2,3,4,5-tetrabromo-6-carboxybenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-cyclohexyloxycarbonylbenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-methoxycarbonylbenzoyl)oxyethanesulfonate
PubChem CID158573648
Molecular FormulaC102H98Br25N5O41S4-4
Molecular Weight4175.77 g/mol
Exact Mass4149.42
IUPAC Name2-[4-oxo-4-(3,4,5-tribromoanilino)butanoyl]oxyethanesulfonate;propyl 4-[(3-bromophenyl)carbamoyloxy]butanoate;propyl 5-oxo-5-(3,4,5-tribromoanilino)pentanoate;propyl 3-oxo-3-(3,4,5-tribromoanilino)propanoate;propyl 3-[(3,4,5-tribromophenyl)carbamoyloxy]propanoate;2-(2,3,4,5-tetrabromo-6-carboxybenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-cyclohexyloxycarbonylbenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-methoxycarbonylbenzoyl)oxyethanesulfonate
SMILESCCCOC(=O)CC(=O)Nc1cc(Br)c(Br)c(Br)c1.CCCOC(=O)CCCC(=O)Nc1cc(Br)c(Br)c(Br)c1.CCCOC(=O)CCCOC(=O)Nc1cccc(Br)c1.CCCOC(=O)CCOC(=O)Nc1cc(Br)c(Br)c(Br)c1.COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCCS(=O)(=O)[O-].O=C(CCC(=O)OCCS(=O)(=O)[O-])Nc1cc(Br)c(Br)c(Br)c1.O=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCCS(=O)(=O)[O-].O=C(OCCS(=O)(=O)[O-])c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OC1CCCCC1
InChIInChI=1S/C16H16Br4O7S.C14H16Br3NO3.C14H18BrNO4.C13H14Br3NO4.C12H12Br3NO6S.C12H12Br3NO3.C11H8Br4O7S.C10H6Br4O7S/c17-11-9(15(21)26-6-7-28(23,24)25)10(12(18)14(20)13(11)19)16(22)27-8-4-2-1-3-5-8;1-2-6-21-13(20)5-3-4-12(19)18-9-7-10(15)14(17)11(16)8-9;1-2-8-19-13(17)7-4-9-20-14(18)16-12-6-3-5-11(15)10-12;1-2-4-20-11(18)3-5-21-13(19)17-8-6-9(14)12(16)10(15)7-8;13-8-5-7(6-9(14)12(8)15)16-10(17)1-2-11(18)22-3-4-23(19,20)21;1-2-3-19-11(18)6-10(17)16-7-4-8(13)12(15)9(14)5-7;1-21-10(16)4-5(7(13)9(15)8(14)6(4)12)11(17)22-2-3-23(18,19)20;11-5-3(9(15)16)4(6(12)8(14)7(5)13)10(17)21-1-2-22(18,19)20/h8H,1-7H2,(H,23,24,25);7-8H,2-6H2,1H3,(H,18,19);3,5-6,10H,2,4,7-9H2,1H3,(H,16,18);6-7H,2-5H2,1H3,(H,17,19);5-6H,1-4H2,(H,16,17)(H,19,20,21);4-5H,2-3,6H2,1H3,(H,16,17);2-3H2,1H3,(H,18,19,20);1-2H2,(H,15,16)(H,18,19,20)/p-4
InChIKeyHSJUSPPSEXTMLG-UHFFFAOYSA-J
XLogP31.96
TPSA693.06 Ų
H-Bond Donors6
H-Bond Acceptors40
Rotatable Bonds48
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004175.77
LogP ≤ 531.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[4-oxo-4-(3,4,5-tribromoanilino)butanoyl]oxyethanesulfonate;propyl 4-[(3-bromophenyl)carbamoyloxy]butanoate;propyl 5-oxo-5-(3,4,5-tribromoanilino)pentanoate;propyl 3-oxo-3-(3,4,5-tribromoanilino)propanoate;propyl 3-[(3,4,5-tribromophenyl)carbamoyloxy]propanoate;2-(2,3,4,5-tetrabromo-6-carboxybenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-cyclohexyloxycarbonylbenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-methoxycarbonylbenzoyl)oxyethanesulfonate with MolForge

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Related Compounds

propyl N-(3-bromophenyl)carbamate
CID 19165876
4-[(3-bromophenyl)carbamoyloxy]butanoic acid
CID 154612010
N-(3-bromophenyl)-4-(4-ethylphenoxy)butanamide
CID 19173838
N-(3-bromophenyl)heptanamide
CID 4596383
[2-(3-bromoanilino)-2-oxoethyl] butanoate
CID 2352053
propyl 3-(butoxycarbonylamino)benzoate
CID 19172785
N-(3-bromophenyl)-2-[4-(cyclohexylsulfamoyl)phenoxy]acetamide
CID 1315890
(1-methylpiperidin-2-yl) N-(3-bromophenyl)carbamate
CID 70948152
2-O-cyclohexyl 4-O-ethyl 3-methyl-5-(4-phenoxybutanoylamino)thiophene-2,4-dicarboxylate
CID 28694410
7-amino-N-(3-bromophenyl)heptanamide;hydrochloride
CID 119670373
butyl 4-(3-chloroanilino)-4-oxobutanoate
CID 11087295
N-(3-bromophenyl)-N'-[(Z)-(4-propoxyphenyl)methylideneamino]pentanediamide
CID 126157759

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-4-(3,4,5-tribromoanilino)butanoyl]oxyethanesulfonate;propyl 4-[(3-bromophenyl)carbamoyloxy]butanoate;propyl 5-oxo-5-(3,4,5-tribromoanilino)pentanoate;propyl 3-oxo-3-(3,4,5-tribromoanilino)propanoate;propyl 3-[(3,4,5-tribromophenyl)carbamoyloxy]propanoate;2-(2,3,4,5-tetrabromo-6-carboxybenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-cyclohexyloxycarbonylbenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-methoxycarbonylbenzoyl)oxyethanesulfonate?
The IUPAC name of 2-[4-oxo-4-(3,4,5-tribromoanilino)butanoyl]oxyethanesulfonate;propyl 4-[(3-bromophenyl)carbamoyloxy]butanoate;propyl 5-oxo-5-(3,4,5-tribromoanilino)pentanoate;propyl 3-oxo-3-(3,4,5-tribromoanilino)propanoate;propyl 3-[(3,4,5-tribromophenyl)carbamoyloxy]propanoate;2-(2,3,4,5-tetrabromo-6-carboxybenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-cyclohexyloxycarbonylbenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-methoxycarbonylbenzoyl)oxyethanesulfonate (CID 158573648) is 2-[4-oxo-4-(3,4,5-tribromoanilino)butanoyl]oxyethanesulfonate;propyl 4-[(3-bromophenyl)carbamoyloxy]butanoate;propyl 5-oxo-5-(3,4,5-tribromoanilino)pentanoate;propyl 3-oxo-3-(3,4,5-tribromoanilino)propanoate;propyl 3-[(3,4,5-tribromophenyl)carbamoyloxy]propanoate;2-(2,3,4,5-tetrabromo-6-carboxybenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-cyclohexyloxycarbonylbenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-methoxycarbonylbenzoyl)oxyethanesulfonate.
What is the SMILES notation for 2-[4-oxo-4-(3,4,5-tribromoanilino)butanoyl]oxyethanesulfonate;propyl 4-[(3-bromophenyl)carbamoyloxy]butanoate;propyl 5-oxo-5-(3,4,5-tribromoanilino)pentanoate;propyl 3-oxo-3-(3,4,5-tribromoanilino)propanoate;propyl 3-[(3,4,5-tribromophenyl)carbamoyloxy]propanoate;2-(2,3,4,5-tetrabromo-6-carboxybenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-cyclohexyloxycarbonylbenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-methoxycarbonylbenzoyl)oxyethanesulfonate?
The canonical SMILES for 2-[4-oxo-4-(3,4,5-tribromoanilino)butanoyl]oxyethanesulfonate;propyl 4-[(3-bromophenyl)carbamoyloxy]butanoate;propyl 5-oxo-5-(3,4,5-tribromoanilino)pentanoate;propyl 3-oxo-3-(3,4,5-tribromoanilino)propanoate;propyl 3-[(3,4,5-tribromophenyl)carbamoyloxy]propanoate;2-(2,3,4,5-tetrabromo-6-carboxybenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-cyclohexyloxycarbonylbenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-methoxycarbonylbenzoyl)oxyethanesulfonate is CCCOC(=O)CC(=O)Nc1cc(Br)c(Br)c(Br)c1.CCCOC(=O)CCCC(=O)Nc1cc(Br)c(Br)c(Br)c1.CCCOC(=O)CCCOC(=O)Nc1cccc(Br)c1.CCCOC(=O)CCOC(=O)Nc1cc(Br)c(Br)c(Br)c1.COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCCS(=O)(=O)[O-].O=C(CCC(=O)OCCS(=O)(=O)[O-])Nc1cc(Br)c(Br)c(Br)c1.O=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCCS(=O)(=O)[O-].O=C(OCCS(=O)(=O)[O-])c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OC1CCCCC1.
What is the InChIKey of 2-[4-oxo-4-(3,4,5-tribromoanilino)butanoyl]oxyethanesulfonate;propyl 4-[(3-bromophenyl)carbamoyloxy]butanoate;propyl 5-oxo-5-(3,4,5-tribromoanilino)pentanoate;propyl 3-oxo-3-(3,4,5-tribromoanilino)propanoate;propyl 3-[(3,4,5-tribromophenyl)carbamoyloxy]propanoate;2-(2,3,4,5-tetrabromo-6-carboxybenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-cyclohexyloxycarbonylbenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-methoxycarbonylbenzoyl)oxyethanesulfonate?
The InChIKey is HSJUSPPSEXTMLG-UHFFFAOYSA-J. The full InChI is InChI=1S/C16H16Br4O7S.C14H16Br3NO3.C14H18BrNO4.C13H14Br3NO4.C12H12Br3NO6S.C12H12Br3NO3.C11H8Br4O7S.C10H6Br4O7S/c17-11-9(15(21)26-6-7-28(23,24)25)10(12(18)14(20)13(11)19)16(22)27-8-4-2-1-3-5-8;1-2-6-21-13(20)5-3-4-12(19)18-9-7-10(15)14(17)11(16)8-9;1-2-8-19-13(17)7-4-9-20-14(18)16-12-6-3-5-11(15)10-12;1-2-4-20-11(18)3-5-21-13(19)17-8-6-9(14)12(16)10(15)7-8;13-8-5-7(6-9(14)12(8)15)16-10(17)1-2-11(18)22-3-4-23(19,20)21;1-2-3-19-11(18)6-10(17)16-7-4-8(13)12(15)9(14)5-7;1-21-10(16)4-5(7(13)9(15)8(14)6(4)12)11(17)22-2-3-23(18,19)20;11-5-3(9(15)16)4(6(12)8(14)7(5)13)10(17)21-1-2-22(18,19)20/h8H,1-7H2,(H,23,24,25);7-8H,2-6H2,1H3,(H,18,19);3,5-6,10H,2,4,7-9H2,1H3,(H,16,18);6-7H,2-5H2,1H3,(H,17,19);5-6H,1-4H2,(H,16,17)(H,19,20,21);4-5H,2-3,6H2,1H3,(H,16,17);2-3H2,1H3,(H,18,19,20);1-2H2,(H,15,16)(H,18,19,20)/p-4.
What are the key properties of 2-[4-oxo-4-(3,4,5-tribromoanilino)butanoyl]oxyethanesulfonate;propyl 4-[(3-bromophenyl)carbamoyloxy]butanoate;propyl 5-oxo-5-(3,4,5-tribromoanilino)pentanoate;propyl 3-oxo-3-(3,4,5-tribromoanilino)propanoate;propyl 3-[(3,4,5-tribromophenyl)carbamoyloxy]propanoate;2-(2,3,4,5-tetrabromo-6-carboxybenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-cyclohexyloxycarbonylbenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-methoxycarbonylbenzoyl)oxyethanesulfonate?
2-[4-oxo-4-(3,4,5-tribromoanilino)butanoyl]oxyethanesulfonate;propyl 4-[(3-bromophenyl)carbamoyloxy]butanoate;propyl 5-oxo-5-(3,4,5-tribromoanilino)pentanoate;propyl 3-oxo-3-(3,4,5-tribromoanilino)propanoate;propyl 3-[(3,4,5-tribromophenyl)carbamoyloxy]propanoate;2-(2,3,4,5-tetrabromo-6-carboxybenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-cyclohexyloxycarbonylbenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-methoxycarbonylbenzoyl)oxyethanesulfonate has a molecular weight of 4175.77 g/mol, XLogP of 31.96, 48 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-4-(3,4,5-tribromoanilino)butanoyl]oxyethanesulfonate;propyl 4-[(3-bromophenyl)carbamoyloxy]butanoate;propyl 5-oxo-5-(3,4,5-tribromoanilino)pentanoate;propyl 3-oxo-3-(3,4,5-tribromoanilino)propanoate;propyl 3-[(3,4,5-tribromophenyl)carbamoyloxy]propanoate;2-(2,3,4,5-tetrabromo-6-carboxybenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-cyclohexyloxycarbonylbenzoyl)oxyethanesulfonate;2-(2,3,4,5-tetrabromo-6-methoxycarbonylbenzoyl)oxyethanesulfonate is sourced from PubChem (CID 158573648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).