2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]-4-nitrobenzenesulfonamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid

C39H34Br4N2O11S — CID 159837343

IUPAC2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]-4-nitrobenzenesulfonamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(C(=O)c3cc([N+](=O)[O-])ccc3S(N)(=O)=O)cc2Br)ccc1O.COc1ccc(Oc2c(Br)cc(C(=O)O)cc2Br)cc1C(C)C
InChIInChI=1S/C22H18Br2N2O7S.C17H16Br2O4/c1-11(2)15-10-14(4-5-19(15)27)33-22-17(23)7-12(8-18(22)24)21(28)16-9-13(26(29)30)3-6-20(16)34(25,31)32;1-9(2)12-8-11(4-5-15(12)22-3)23-16-13(18)6-10(17(20)21)7-14(16)19/h3-11,27H,1-2H3,(H2,25,31,32);4-9H,1-3H3,(H,20,21)
InChIKeyNOGBLJBNFVYWML-UHFFFAOYSA-N
MW1058.39 g/mol
LogP11.45
Rot. Bonds12

About 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]-4-nitrobenzenesulfonamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid

2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]-4-nitrobenzenesulfonamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid (PubChem CID 159837343) has the molecular formula C39H34Br4N2O11S and a molecular weight of 1058.39 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]-4-nitrobenzenesulfonamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]-4-nitrobenzenesulfonamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid
PubChem CID159837343
Molecular FormulaC39H34Br4N2O11S
Molecular Weight1058.39 g/mol
Exact Mass1053.86
IUPAC Name2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]-4-nitrobenzenesulfonamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(C(=O)c3cc([N+](=O)[O-])ccc3S(N)(=O)=O)cc2Br)ccc1O.COc1ccc(Oc2c(Br)cc(C(=O)O)cc2Br)cc1C(C)C
InChIInChI=1S/C22H18Br2N2O7S.C17H16Br2O4/c1-11(2)15-10-14(4-5-19(15)27)33-22-17(23)7-12(8-18(22)24)21(28)16-9-13(26(29)30)3-6-20(16)34(25,31)32;1-9(2)12-8-11(4-5-15(12)22-3)23-16-13(18)6-10(17(20)21)7-14(16)19/h3-11,27H,1-2H3,(H2,25,31,32);4-9H,1-3H3,(H,20,21)
InChIKeyNOGBLJBNFVYWML-UHFFFAOYSA-N
XLogP11.45
TPSA205.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.39
LogP ≤ 511.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-sulfamoylbenzamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid
CID 158126818
[2,4-dibromo-3-(4-methoxy-3-propan-2-ylphenoxy)-6-nitrophenyl]-phenylmethanone
CID 141017959
3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzamide;2-methylpropanoic acid
CID 22255800
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
(2,6-dichloro-4-nitrophenyl)-(4-methoxy-3-propan-2-ylphenyl)methanone
CID 54523915
2-(3-bromo-4-fluorophenoxy)-5-nitrobenzoic acid
CID 83231977
2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]sulfanylacetic acid
CID 10254384
2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]amino]-2-phenylacetic acid
CID 141025627
2-bromo-4-(2-chloro-4-nitrophenoxy)benzoic acid
CID 107282520
2-(3-butan-2-yl-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene
CID 25180784
1,3-dichloro-2-(4-methoxy-3-propan-2-ylphenoxy)-4-nitrobenzene
CID 91056227
3-bromo-4-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid
CID 54854248

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]-4-nitrobenzenesulfonamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid?
The IUPAC name of 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]-4-nitrobenzenesulfonamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid (CID 159837343) is 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]-4-nitrobenzenesulfonamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]-4-nitrobenzenesulfonamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid?
The canonical SMILES for 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]-4-nitrobenzenesulfonamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid is CC(C)c1cc(Oc2c(Br)cc(C(=O)c3cc([N+](=O)[O-])ccc3S(N)(=O)=O)cc2Br)ccc1O.COc1ccc(Oc2c(Br)cc(C(=O)O)cc2Br)cc1C(C)C.
What is the InChIKey of 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]-4-nitrobenzenesulfonamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid?
The InChIKey is NOGBLJBNFVYWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Br2N2O7S.C17H16Br2O4/c1-11(2)15-10-14(4-5-19(15)27)33-22-17(23)7-12(8-18(22)24)21(28)16-9-13(26(29)30)3-6-20(16)34(25,31)32;1-9(2)12-8-11(4-5-15(12)22-3)23-16-13(18)6-10(17(20)21)7-14(16)19/h3-11,27H,1-2H3,(H2,25,31,32);4-9H,1-3H3,(H,20,21).
What are the key properties of 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]-4-nitrobenzenesulfonamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid?
2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]-4-nitrobenzenesulfonamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid has a molecular weight of 1058.39 g/mol, XLogP of 11.45, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]-4-nitrobenzenesulfonamide;3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenoxy)benzoic acid is sourced from PubChem (CID 159837343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).