2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfinylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxypropanoic acid

C25H25ClN2O5S — CID 143638899

IUPAC2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfinylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxypropanoic acid
SMILESCc1cc(S(=O)Nc2cccc(-c3ccc(C(=O)NC(CO)C(=O)O)c(C)c3)c2)c(C)cc1Cl
InChIInChI=1S/C25H25ClN2O5S/c1-14-9-18(7-8-20(14)24(30)27-22(13-29)25(31)32)17-5-4-6-19(12-17)28-34(33)23-11-15(2)21(26)10-16(23)3/h4-12,22,28-29H,13H2,1-3H3,(H,27,30)(H,31,32)
InChIKeyUTXGQEQAFCJTLL-UHFFFAOYSA-N
MW501.00 g/mol
LogP4.24
Rot. Bonds8

About 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfinylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxypropanoic acid

2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfinylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxypropanoic acid (PubChem CID 143638899) has the molecular formula C25H25ClN2O5S and a molecular weight of 501.00 g/mol. Its IUPAC name is 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfinylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfinylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxypropanoic acid
PubChem CID143638899
Molecular FormulaC25H25ClN2O5S
Molecular Weight501.00 g/mol
Exact Mass500.12
IUPAC Name2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfinylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxypropanoic acid
SMILESCc1cc(S(=O)Nc2cccc(-c3ccc(C(=O)NC(CO)C(=O)O)c(C)c3)c2)c(C)cc1Cl
InChIInChI=1S/C25H25ClN2O5S/c1-14-9-18(7-8-20(14)24(30)27-22(13-29)25(31)32)17-5-4-6-19(12-17)28-34(33)23-11-15(2)21(26)10-16(23)3/h4-12,22,28-29H,13H2,1-3H3,(H,27,30)(H,31,32)
InChIKeyUTXGQEQAFCJTLL-UHFFFAOYSA-N
XLogP4.24
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.00
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfinylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2-methoxybenzoyl]amino]-3-hydroxypropanoic acid
CID 59174264
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
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]-2,6-dimethylbenzoyl]amino]butanoic acid
CID 68548316
(3S)-2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfanylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxybutanoic acid;methoxymethane
CID 143638922
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
(2S)-2-[[2-chloro-4-[3-[1-(4-chloro-3-methylphenyl)propylamino]phenyl]benzoyl]amino]propanoic acid
CID 46701277
2-[[4-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid
CID 68545776
2-[(2,5-dichlorobenzoyl)amino]-3-hydroxypropanoic acid
CID 43184020
2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoic acid
CID 656417
(2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxypropanoic acid
CID 61153365

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfinylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfinylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxypropanoic acid (CID 143638899) is 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfinylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfinylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfinylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxypropanoic acid is Cc1cc(S(=O)Nc2cccc(-c3ccc(C(=O)NC(CO)C(=O)O)c(C)c3)c2)c(C)cc1Cl.
What is the InChIKey of 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfinylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is UTXGQEQAFCJTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O5S/c1-14-9-18(7-8-20(14)24(30)27-22(13-29)25(31)32)17-5-4-6-19(12-17)28-34(33)23-11-15(2)21(26)10-16(23)3/h4-12,22,28-29H,13H2,1-3H3,(H,27,30)(H,31,32).
What are the key properties of 2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfinylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxypropanoic acid?
2-[[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfinylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 501.00 g/mol, XLogP of 4.24, 8 rotatable bonds, 4 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)sulfinylamino]phenyl]-2-methylbenzoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 143638899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).