3-[2,5-bis[carboxymethyl-(4-methylphenyl)sulfonylamino]phenyl]propanoic acid

C27H28N2O10S2 — CID 177380835

IUPAC3-[2,5-bis[carboxymethyl-(4-methylphenyl)sulfonylamino]phenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(C)cc3)c(CCC(=O)O)c2)cc1
InChIInChI=1S/C27H28N2O10S2/c1-18-3-9-22(10-4-18)40(36,37)28(16-26(32)33)21-8-13-24(20(15-21)7-14-25(30)31)29(17-27(34)35)41(38,39)23-11-5-19(2)6-12-23/h3-6,8-13,15H,7,14,16-17H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)
InChIKeySMTFFKOBIQNPLA-UHFFFAOYSA-N
MW604.66 g/mol
LogP2.88
Rot. Bonds13

About 3-[2,5-bis[carboxymethyl-(4-methylphenyl)sulfonylamino]phenyl]propanoic acid

3-[2,5-bis[carboxymethyl-(4-methylphenyl)sulfonylamino]phenyl]propanoic acid (PubChem CID 177380835) has the molecular formula C27H28N2O10S2 and a molecular weight of 604.66 g/mol. Its IUPAC name is 3-[2,5-bis[carboxymethyl-(4-methylphenyl)sulfonylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2,5-bis[carboxymethyl-(4-methylphenyl)sulfonylamino]phenyl]propanoic acid
PubChem CID177380835
Molecular FormulaC27H28N2O10S2
Molecular Weight604.66 g/mol
Exact Mass604.12
IUPAC Name3-[2,5-bis[carboxymethyl-(4-methylphenyl)sulfonylamino]phenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(C)cc3)c(CCC(=O)O)c2)cc1
InChIInChI=1S/C27H28N2O10S2/c1-18-3-9-22(10-4-18)40(36,37)28(16-26(32)33)21-8-13-24(20(15-21)7-14-25(30)31)29(17-27(34)35)41(38,39)23-11-5-19(2)6-12-23/h3-6,8-13,15H,7,14,16-17H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)
InChIKeySMTFFKOBIQNPLA-UHFFFAOYSA-N
XLogP2.88
TPSA186.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.66
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-bromo-3-methyl-N-(4-methylphenyl)sulfonylanilino)acetic acid
CID 28590060
2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)acetic acid
CID 58978369
4-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50891803
4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50890687
2-(2-methoxy-N-(4-methylphenyl)sulfonyl-5-nitroanilino)acetic acid
CID 28590072
3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50892666
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-phenylacetamide
CID 51345395
2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide
CID 30170439
2-[benzenesulfonyl-[4-[benzenesulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
CID 122184784
2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid
CID 71676651
2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-propan-2-ylacetamide
CID 51345314
N-tert-butyl-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 4610141

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-bis[carboxymethyl-(4-methylphenyl)sulfonylamino]phenyl]propanoic acid?
The IUPAC name of 3-[2,5-bis[carboxymethyl-(4-methylphenyl)sulfonylamino]phenyl]propanoic acid (CID 177380835) is 3-[2,5-bis[carboxymethyl-(4-methylphenyl)sulfonylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2,5-bis[carboxymethyl-(4-methylphenyl)sulfonylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[2,5-bis[carboxymethyl-(4-methylphenyl)sulfonylamino]phenyl]propanoic acid is Cc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(C)cc3)c(CCC(=O)O)c2)cc1.
What is the InChIKey of 3-[2,5-bis[carboxymethyl-(4-methylphenyl)sulfonylamino]phenyl]propanoic acid?
The InChIKey is SMTFFKOBIQNPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O10S2/c1-18-3-9-22(10-4-18)40(36,37)28(16-26(32)33)21-8-13-24(20(15-21)7-14-25(30)31)29(17-27(34)35)41(38,39)23-11-5-19(2)6-12-23/h3-6,8-13,15H,7,14,16-17H2,1-2H3,(H,30,31)(H,32,33)(H,34,35).
What are the key properties of 3-[2,5-bis[carboxymethyl-(4-methylphenyl)sulfonylamino]phenyl]propanoic acid?
3-[2,5-bis[carboxymethyl-(4-methylphenyl)sulfonylamino]phenyl]propanoic acid has a molecular weight of 604.66 g/mol, XLogP of 2.88, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-bis[carboxymethyl-(4-methylphenyl)sulfonylamino]phenyl]propanoic acid is sourced from PubChem (CID 177380835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).