4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;2-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxyacetic acid;(2-ethoxy-2-oxoethyl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;ethyl 2-bromoacetate

C46H48BrCl3N6O21S3 — CID 162125317

IUPAC4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;2-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxyacetic acid;(2-ethoxy-2-oxoethyl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;ethyl 2-bromoacetate
SMILESCCOC(=O)CBr.CCOC(=O)COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccco1.NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl.NS(=O)(=O)c1cc(C(=O)OCC(=O)O)c(NCc2ccco2)cc1Cl
InChIInChI=1S/C16H17ClN2O7S.C14H13ClN2O7S.C12H11ClN2O5S.C4H7BrO2/c1-2-24-15(20)9-26-16(21)11-6-14(27(18,22)23)12(17)7-13(11)19-8-10-4-3-5-25-10;15-10-5-11(17-6-8-2-1-3-23-8)9(4-12(10)25(16,21)22)14(20)24-7-13(18)19;13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19;1-2-7-4(6)3-5/h3-7,19H,2,8-9H2,1H3,(H2,18,22,23);1-5,17H,6-7H2,(H,18,19)(H2,16,21,22);1-5,15H,6H2,(H,16,17)(H2,14,18,19);2-3H2,1H3
InChIKeyZHYFPXUWGVZCED-UHFFFAOYSA-N
MW1303.37 g/mol
LogP6.18
Rot. Bonds22

About 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;2-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxyacetic acid;(2-ethoxy-2-oxoethyl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;ethyl 2-bromoacetate

4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;2-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxyacetic acid;(2-ethoxy-2-oxoethyl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;ethyl 2-bromoacetate (PubChem CID 162125317) has the molecular formula C46H48BrCl3N6O21S3 and a molecular weight of 1303.37 g/mol. Its IUPAC name is 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;2-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxyacetic acid;(2-ethoxy-2-oxoethyl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;ethyl 2-bromoacetate.

Molecular Properties

Compound Name4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;2-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxyacetic acid;(2-ethoxy-2-oxoethyl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;ethyl 2-bromoacetate
PubChem CID162125317
Molecular FormulaC46H48BrCl3N6O21S3
Molecular Weight1303.37 g/mol
Exact Mass1300.03
IUPAC Name4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;2-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxyacetic acid;(2-ethoxy-2-oxoethyl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;ethyl 2-bromoacetate
SMILESCCOC(=O)CBr.CCOC(=O)COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccco1.NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl.NS(=O)(=O)c1cc(C(=O)OCC(=O)O)c(NCc2ccco2)cc1Cl
InChIInChI=1S/C16H17ClN2O7S.C14H13ClN2O7S.C12H11ClN2O5S.C4H7BrO2/c1-2-24-15(20)9-26-16(21)11-6-14(27(18,22)23)12(17)7-13(11)19-8-10-4-3-5-25-10;15-10-5-11(17-6-8-2-1-3-23-8)9(4-12(10)25(16,21)22)14(20)24-7-13(18)19;13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19;1-2-7-4(6)3-5/h3-7,19H,2,8-9H2,1H3,(H2,18,22,23);1-5,17H,6-7H2,(H,18,19)(H2,16,21,22);1-5,15H,6H2,(H,16,17)(H2,14,18,19);2-3H2,1H3
InChIKeyZHYFPXUWGVZCED-UHFFFAOYSA-N
XLogP6.18
TPSA435.79 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001303.37
LogP ≤ 56.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;2-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxyacetic acid;(2-ethoxy-2-oxoethyl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;ethyl 2-bromoacetate with MolForge

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Related Compounds

CID 68522905
CID 68522905
(1-ethoxy-1-oxopropan-2-yl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 155796067
2-methoxyethyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 118302031
methanethioyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 87081207
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70405921
potassium;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;hydrochloride
CID 138402493
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;(2S)-2,6-diaminohexanoic acid
CID 18649645
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl cyanide
CID 141273993
methyl 5-(benzylamino)-4-chloro-2-(furan-2-ylmethylamino)benzoate
CID 71063330
4-chloro-2-(furan-2-ylmethylamino)-5-[(4-methoxyphenyl)methylsulfamoyl]benzoic acid
CID 155452009
[4-[(2R)-2-[(3,5-difluorobenzoyl)-ethylamino]propoxy]-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 69129276
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide
CID 68666232

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;2-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxyacetic acid;(2-ethoxy-2-oxoethyl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;ethyl 2-bromoacetate?
The IUPAC name of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;2-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxyacetic acid;(2-ethoxy-2-oxoethyl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;ethyl 2-bromoacetate (CID 162125317) is 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;2-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxyacetic acid;(2-ethoxy-2-oxoethyl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;ethyl 2-bromoacetate.
What is the SMILES notation for 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;2-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxyacetic acid;(2-ethoxy-2-oxoethyl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;ethyl 2-bromoacetate?
The canonical SMILES for 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;2-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxyacetic acid;(2-ethoxy-2-oxoethyl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;ethyl 2-bromoacetate is CCOC(=O)CBr.CCOC(=O)COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc1ccco1.NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl.NS(=O)(=O)c1cc(C(=O)OCC(=O)O)c(NCc2ccco2)cc1Cl.
What is the InChIKey of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;2-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxyacetic acid;(2-ethoxy-2-oxoethyl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;ethyl 2-bromoacetate?
The InChIKey is ZHYFPXUWGVZCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O7S.C14H13ClN2O7S.C12H11ClN2O5S.C4H7BrO2/c1-2-24-15(20)9-26-16(21)11-6-14(27(18,22)23)12(17)7-13(11)19-8-10-4-3-5-25-10;15-10-5-11(17-6-8-2-1-3-23-8)9(4-12(10)25(16,21)22)14(20)24-7-13(18)19;13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19;1-2-7-4(6)3-5/h3-7,19H,2,8-9H2,1H3,(H2,18,22,23);1-5,17H,6-7H2,(H,18,19)(H2,16,21,22);1-5,15H,6H2,(H,16,17)(H2,14,18,19);2-3H2,1H3.
What are the key properties of 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;2-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxyacetic acid;(2-ethoxy-2-oxoethyl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;ethyl 2-bromoacetate?
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;2-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxyacetic acid;(2-ethoxy-2-oxoethyl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;ethyl 2-bromoacetate has a molecular weight of 1303.37 g/mol, XLogP of 6.18, 22 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;2-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxyacetic acid;(2-ethoxy-2-oxoethyl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;ethyl 2-bromoacetate is sourced from PubChem (CID 162125317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).