2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxy-3-methylbutanoic acid

C27H29ClN2O6S — CID 68545881

IUPAC2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxy-3-methylbutanoic acid
SMILESCc1cc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)NC(C(=O)O)C(C)(C)O)c(C)c3)c2)c(C)cc1Cl
InChIInChI=1S/C27H29ClN2O6S/c1-15-11-19(9-10-21(15)25(31)29-24(26(32)33)27(4,5)34)18-7-6-8-20(14-18)30-37(35,36)23-13-16(2)22(28)12-17(23)3/h6-14,24,30,34H,1-5H3,(H,29,31)(H,32,33)
InChIKeyRPVNGXATJXHBRW-UHFFFAOYSA-N
MW545.06 g/mol
LogP4.69
Rot. Bonds8

About 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxy-3-methylbutanoic acid

2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 68545881) has the molecular formula C27H29ClN2O6S and a molecular weight of 545.06 g/mol. Its IUPAC name is 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxy-3-methylbutanoic acid
PubChem CID68545881
Molecular FormulaC27H29ClN2O6S
Molecular Weight545.06 g/mol
Exact Mass544.14
IUPAC Name2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxy-3-methylbutanoic acid
SMILESCc1cc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)NC(C(=O)O)C(C)(C)O)c(C)c3)c2)c(C)cc1Cl
InChIInChI=1S/C27H29ClN2O6S/c1-15-11-19(9-10-21(15)25(31)29-24(26(32)33)27(4,5)34)18-7-6-8-20(14-18)30-37(35,36)23-13-16(2)22(28)12-17(23)3/h6-14,24,30,34H,1-5H3,(H,29,31)(H,32,33)
InChIKeyRPVNGXATJXHBRW-UHFFFAOYSA-N
XLogP4.69
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.06
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxy-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-ethylbenzoyl]amino]propanoic acid
CID 68549427
(2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methoxybenzoyl]amino]-3-hydroxypropanoic acid
CID 59174264
4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-N-(cyanomethyl)-2-methylbenzamide
CID 59174237
4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoic acid
CID 59174218
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]butanoic acid
CID 68548316
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 68546581
4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-N-(2-methoxyethyl)benzamide
CID 59174190
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfinylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxypropanoic acid
CID 143638899
ethyl 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]acetate
CID 68547399
4-chloro-N-(3-fluorophenyl)-2,5-dimethylbenzenesulfonamide
CID 17377299
ethyl 1-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]cyclopropane-1-carboxylate
CID 59174234
tert-butyl (2S)-2-[1-[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 59174212

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxy-3-methylbutanoic acid (CID 68545881) is 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxy-3-methylbutanoic acid is Cc1cc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)NC(C(=O)O)C(C)(C)O)c(C)c3)c2)c(C)cc1Cl.
What is the InChIKey of 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is RPVNGXATJXHBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O6S/c1-15-11-19(9-10-21(15)25(31)29-24(26(32)33)27(4,5)34)18-7-6-8-20(14-18)30-37(35,36)23-13-16(2)22(28)12-17(23)3/h6-14,24,30,34H,1-5H3,(H,29,31)(H,32,33).
What are the key properties of 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxy-3-methylbutanoic acid?
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 545.06 g/mol, XLogP of 4.69, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 68545881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).