2-[(4-butylphenyl)sulfonylamino]-5-[[4-[3-carboxy-4-[[4-(2-methoxyethyl)phenyl]sulfonylamino]anilino]-4-oxobutanoyl]amino]benzoic acid

C37H40N4O11S2 — CID 171922028

IUPAC2-[(4-butylphenyl)sulfonylamino]-5-[[4-[3-carboxy-4-[[4-(2-methoxyethyl)phenyl]sulfonylamino]anilino]-4-oxobutanoyl]amino]benzoic acid
SMILESCCCCc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CCC(=O)Nc3ccc(NS(=O)(=O)c4ccc(CCOC)cc4)c(C(=O)O)c3)cc2C(=O)O)cc1
InChIInChI=1S/C37H40N4O11S2/c1-3-4-5-24-6-12-28(13-7-24)53(48,49)40-32-16-10-26(22-30(32)36(44)45)38-34(42)18-19-35(43)39-27-11-17-33(31(23-27)37(46)47)41-54(50,51)29-14-8-25(9-15-29)20-21-52-2/h6-17,22-23,40-41H,3-5,18-21H2,1-2H3,(H,38,42)(H,39,43)(H,44,45)(H,46,47)
InChIKeyZUDKFHHJONZZCP-UHFFFAOYSA-N
MW780.88 g/mol
LogP5.57
Rot. Bonds19

About 2-[(4-butylphenyl)sulfonylamino]-5-[[4-[3-carboxy-4-[[4-(2-methoxyethyl)phenyl]sulfonylamino]anilino]-4-oxobutanoyl]amino]benzoic acid

2-[(4-butylphenyl)sulfonylamino]-5-[[4-[3-carboxy-4-[[4-(2-methoxyethyl)phenyl]sulfonylamino]anilino]-4-oxobutanoyl]amino]benzoic acid (PubChem CID 171922028) has the molecular formula C37H40N4O11S2 and a molecular weight of 780.88 g/mol. Its IUPAC name is 2-[(4-butylphenyl)sulfonylamino]-5-[[4-[3-carboxy-4-[[4-(2-methoxyethyl)phenyl]sulfonylamino]anilino]-4-oxobutanoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[(4-butylphenyl)sulfonylamino]-5-[[4-[3-carboxy-4-[[4-(2-methoxyethyl)phenyl]sulfonylamino]anilino]-4-oxobutanoyl]amino]benzoic acid
PubChem CID171922028
Molecular FormulaC37H40N4O11S2
Molecular Weight780.88 g/mol
Exact Mass780.21
IUPAC Name2-[(4-butylphenyl)sulfonylamino]-5-[[4-[3-carboxy-4-[[4-(2-methoxyethyl)phenyl]sulfonylamino]anilino]-4-oxobutanoyl]amino]benzoic acid
SMILESCCCCc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CCC(=O)Nc3ccc(NS(=O)(=O)c4ccc(CCOC)cc4)c(C(=O)O)c3)cc2C(=O)O)cc1
InChIInChI=1S/C37H40N4O11S2/c1-3-4-5-24-6-12-28(13-7-24)53(48,49)40-32-16-10-26(22-30(32)36(44)45)38-34(42)18-19-35(43)39-27-11-17-33(31(23-27)37(46)47)41-54(50,51)29-14-8-25(9-15-29)20-21-52-2/h6-17,22-23,40-41H,3-5,18-21H2,1-2H3,(H,38,42)(H,39,43)(H,44,45)(H,46,47)
InChIKeyZUDKFHHJONZZCP-UHFFFAOYSA-N
XLogP5.57
TPSA234.37 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.88
LogP ≤ 55.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-[(4-butylphenyl)sulfonylamino]-5-[[4-[3-carboxy-4-[[4-(2-methoxyethyl)phenyl]sulfonylamino]anilino]-4-oxobutanoyl]amino]benzoic acid with MolForge

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Related Compounds

methyl 2-[(4-butylphenyl)sulfonylamino]-5-[[4-[4-[(4-butylphenyl)sulfonylamino]-3-methoxycarbonylanilino]-4-oxobutanoyl]amino]pyridine-3-carboxylate
CID 170357327
2-[(4-butylphenyl)sulfonylamino]-5-[[4-(2-methoxyphenoxy)phenyl]sulfonylamino]benzoic acid
CID 45274237
2-[(4-butylphenyl)sulfonylamino]-5-[[(3S)-3-[[4-[(4-butylphenyl)sulfonylamino]-3-(dihydroxymethyl)benzoyl]amino]butanoyl]amino]benzoic acid
CID 177292671
2-[(4-hexylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid
CID 84552363
5-[(4-butylphenyl)sulfamoyl]-2-hydroxybenzoic acid
CID 2133735
N-[4-[(4-butylphenyl)sulfonylamino]phenyl]acetamide
CID 22774827
2-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68690589
4-(benzenesulfonamido)-N-(4-butylphenyl)benzamide
CID 2231369
4-[[4-(2-methoxyethyl)phenyl]sulfonylamino]-1-methylpyrazole-5-carboxylic acid
CID 132971536
2-[(4-butylphenyl)sulfonylamino]benzamide
CID 3869387
N-[3-[(4-butylphenyl)sulfonylamino]phenyl]acetamide
CID 17388137
2-[(4-ethylphenyl)sulfonylamino]-5-methylbenzoic acid
CID 51114828

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butylphenyl)sulfonylamino]-5-[[4-[3-carboxy-4-[[4-(2-methoxyethyl)phenyl]sulfonylamino]anilino]-4-oxobutanoyl]amino]benzoic acid?
The IUPAC name of 2-[(4-butylphenyl)sulfonylamino]-5-[[4-[3-carboxy-4-[[4-(2-methoxyethyl)phenyl]sulfonylamino]anilino]-4-oxobutanoyl]amino]benzoic acid (CID 171922028) is 2-[(4-butylphenyl)sulfonylamino]-5-[[4-[3-carboxy-4-[[4-(2-methoxyethyl)phenyl]sulfonylamino]anilino]-4-oxobutanoyl]amino]benzoic acid.
What is the SMILES notation for 2-[(4-butylphenyl)sulfonylamino]-5-[[4-[3-carboxy-4-[[4-(2-methoxyethyl)phenyl]sulfonylamino]anilino]-4-oxobutanoyl]amino]benzoic acid?
The canonical SMILES for 2-[(4-butylphenyl)sulfonylamino]-5-[[4-[3-carboxy-4-[[4-(2-methoxyethyl)phenyl]sulfonylamino]anilino]-4-oxobutanoyl]amino]benzoic acid is CCCCc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CCC(=O)Nc3ccc(NS(=O)(=O)c4ccc(CCOC)cc4)c(C(=O)O)c3)cc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-butylphenyl)sulfonylamino]-5-[[4-[3-carboxy-4-[[4-(2-methoxyethyl)phenyl]sulfonylamino]anilino]-4-oxobutanoyl]amino]benzoic acid?
The InChIKey is ZUDKFHHJONZZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O11S2/c1-3-4-5-24-6-12-28(13-7-24)53(48,49)40-32-16-10-26(22-30(32)36(44)45)38-34(42)18-19-35(43)39-27-11-17-33(31(23-27)37(46)47)41-54(50,51)29-14-8-25(9-15-29)20-21-52-2/h6-17,22-23,40-41H,3-5,18-21H2,1-2H3,(H,38,42)(H,39,43)(H,44,45)(H,46,47).
What are the key properties of 2-[(4-butylphenyl)sulfonylamino]-5-[[4-[3-carboxy-4-[[4-(2-methoxyethyl)phenyl]sulfonylamino]anilino]-4-oxobutanoyl]amino]benzoic acid?
2-[(4-butylphenyl)sulfonylamino]-5-[[4-[3-carboxy-4-[[4-(2-methoxyethyl)phenyl]sulfonylamino]anilino]-4-oxobutanoyl]amino]benzoic acid has a molecular weight of 780.88 g/mol, XLogP of 5.57, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butylphenyl)sulfonylamino]-5-[[4-[3-carboxy-4-[[4-(2-methoxyethyl)phenyl]sulfonylamino]anilino]-4-oxobutanoyl]amino]benzoic acid is sourced from PubChem (CID 171922028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).