2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]-3-phenylpropanoic acid

C30H27ClN2O5S — CID 68546581

IUPAC2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESCc1cc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)NC(Cc4ccccc4)C(=O)O)cc3)c2)c(C)cc1Cl
InChIInChI=1S/C30H27ClN2O5S/c1-19-16-28(20(2)15-26(19)31)39(37,38)33-25-10-6-9-24(18-25)22-11-13-23(14-12-22)29(34)32-27(30(35)36)17-21-7-4-3-5-8-21/h3-16,18,27,33H,17H2,1-2H3,(H,32,34)(H,35,36)
InChIKeyGTVHCZZHRDMOOW-UHFFFAOYSA-N
MW563.08 g/mol
LogP5.85
Rot. Bonds9

About 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]-3-phenylpropanoic acid

2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 68546581) has the molecular formula C30H27ClN2O5S and a molecular weight of 563.08 g/mol. Its IUPAC name is 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]-3-phenylpropanoic acid
PubChem CID68546581
Molecular FormulaC30H27ClN2O5S
Molecular Weight563.08 g/mol
Exact Mass562.13
IUPAC Name2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESCc1cc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)NC(Cc4ccccc4)C(=O)O)cc3)c2)c(C)cc1Cl
InChIInChI=1S/C30H27ClN2O5S/c1-19-16-28(20(2)15-26(19)31)39(37,38)33-25-10-6-9-24(18-25)22-11-13-23(14-12-22)29(34)32-27(30(35)36)17-21-7-4-3-5-8-21/h3-16,18,27,33H,17H2,1-2H3,(H,32,34)(H,35,36)
InChIKeyGTVHCZZHRDMOOW-UHFFFAOYSA-N
XLogP5.85
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.08
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]butanoic acid
CID 68548316
(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-(2-methoxyethyl)benzamide
CID 59174190
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 68545881
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-ethylbenzoyl]amino]propanoic acid
CID 68549427
4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoic acid
CID 59174218
2-[[4-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid
CID 68545776
4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-N-(cyanomethyl)-2-methylbenzamide
CID 59174237
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
(2S)-2-[[3-(4-methylsulfonylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717714
ethyl 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]acetate
CID 68547399
(2S)-2-[(4-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 9267690

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]-3-phenylpropanoic acid (CID 68546581) is 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]-3-phenylpropanoic acid is Cc1cc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)NC(Cc4ccccc4)C(=O)O)cc3)c2)c(C)cc1Cl.
What is the InChIKey of 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is GTVHCZZHRDMOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN2O5S/c1-19-16-28(20(2)15-26(19)31)39(37,38)33-25-10-6-9-24(18-25)22-11-13-23(14-12-22)29(34)32-27(30(35)36)17-21-7-4-3-5-8-21/h3-16,18,27,33H,17H2,1-2H3,(H,32,34)(H,35,36).
What are the key properties of 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]-3-phenylpropanoic acid?
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 563.08 g/mol, XLogP of 5.85, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 68546581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).