(2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methoxybenzoyl]amino]-3-hydroxypropanoic acid

C25H25ClN2O7S — CID 59174264

IUPAC(2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methoxybenzoyl]amino]-3-hydroxypropanoic acid
SMILESCOc1cc(-c2cccc(NS(=O)(=O)c3cc(C)c(Cl)cc3C)c2)ccc1C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C25H25ClN2O7S/c1-14-10-23(15(2)9-20(14)26)36(33,34)28-18-6-4-5-16(11-18)17-7-8-19(22(12-17)35-3)24(30)27-21(13-29)25(31)32/h4-12,21,28-29H,13H2,1-3H3,(H,27,30)(H,31,32)/t21-/m0/s1
InChIKeyGXZOYGLCOQJCHR-NRFANRHFSA-N
MW533.00 g/mol
LogP3.61
Rot. Bonds9

About (2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methoxybenzoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methoxybenzoyl]amino]-3-hydroxypropanoic acid (PubChem CID 59174264) has the molecular formula C25H25ClN2O7S and a molecular weight of 533.00 g/mol. Its IUPAC name is (2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methoxybenzoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methoxybenzoyl]amino]-3-hydroxypropanoic acid
PubChem CID59174264
Molecular FormulaC25H25ClN2O7S
Molecular Weight533.00 g/mol
Exact Mass532.11
IUPAC Name(2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methoxybenzoyl]amino]-3-hydroxypropanoic acid
SMILESCOc1cc(-c2cccc(NS(=O)(=O)c3cc(C)c(Cl)cc3C)c2)ccc1C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C25H25ClN2O7S/c1-14-10-23(15(2)9-20(14)26)36(33,34)28-18-6-4-5-16(11-18)17-7-8-19(22(12-17)35-3)24(30)27-21(13-29)25(31)32/h4-12,21,28-29H,13H2,1-3H3,(H,27,30)(H,31,32)/t21-/m0/s1
InChIKeyGXZOYGLCOQJCHR-NRFANRHFSA-N
XLogP3.61
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.00
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methoxybenzoyl]amino]-3-hydroxypropanoic 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
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]-2,6-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-(cyanomethyl)-2-methylbenzamide
CID 59174237
4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-N-(2-methoxyethyl)benzamide
CID 59174190
4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoic acid
CID 59174218
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
N-[3-[4-(hydrazinecarbonyl)-3-methoxyphenyl]phenyl]methanesulfonamide
CID 68525317
4-chloro-N-(3-fluorophenyl)-2,5-dimethylbenzenesulfonamide
CID 17377299
methyl (2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]-methylamino]-4-(dimethylamino)butanoate;hydrochloride
CID 71515109

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methoxybenzoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methoxybenzoyl]amino]-3-hydroxypropanoic acid (CID 59174264) is (2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methoxybenzoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methoxybenzoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methoxybenzoyl]amino]-3-hydroxypropanoic acid is COc1cc(-c2cccc(NS(=O)(=O)c3cc(C)c(Cl)cc3C)c2)ccc1C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methoxybenzoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is GXZOYGLCOQJCHR-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25ClN2O7S/c1-14-10-23(15(2)9-20(14)26)36(33,34)28-18-6-4-5-16(11-18)17-7-8-19(22(12-17)35-3)24(30)27-21(13-29)25(31)32/h4-12,21,28-29H,13H2,1-3H3,(H,27,30)(H,31,32)/t21-/m0/s1.
What are the key properties of (2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methoxybenzoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methoxybenzoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 533.00 g/mol, XLogP of 3.61, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methoxybenzoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 59174264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).