(2S)-2-[(2-chloro-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid

C11H14ClNO5S — CID 104935068

IUPAC(2S)-2-[(2-chloro-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCO)C(=O)O)c(Cl)c1
InChIInChI=1S/C11H14ClNO5S/c1-7-2-3-10(8(12)6-7)19(17,18)13-9(4-5-14)11(15)16/h2-3,6,9,13-14H,4-5H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyXFXOGFKDCHZYKJ-VIFPVBQESA-N
MW307.76 g/mol
LogP0.76
Rot. Bonds6

About (2S)-2-[(2-chloro-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid

(2S)-2-[(2-chloro-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid (PubChem CID 104935068) has the molecular formula C11H14ClNO5S and a molecular weight of 307.76 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid
PubChem CID104935068
Molecular FormulaC11H14ClNO5S
Molecular Weight307.76 g/mol
Exact Mass307.03
IUPAC Name(2S)-2-[(2-chloro-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCO)C(=O)O)c(Cl)c1
InChIInChI=1S/C11H14ClNO5S/c1-7-2-3-10(8(12)6-7)19(17,18)13-9(4-5-14)11(15)16/h2-3,6,9,13-14H,4-5H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyXFXOGFKDCHZYKJ-VIFPVBQESA-N
XLogP0.76
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-5-amino-2-[(2-chloro-4-methylphenyl)sulfonylamino]-5-oxopentanoic acid
CID 61141634
2-[(2-bromo-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244418
2-[(4-chloro-2-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244229
2-[(2,5-dichlorophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244796
2-[(3,5-dimethylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244974
3-[(2-chloro-4-methylphenyl)sulfonylamino]butanoic acid
CID 43242416
(2R)-2-[(2,4-dimethylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 28831660
(2R)-5-amino-2-[(4-bromo-2-chlorophenyl)sulfonylamino]-5-oxopentanoic acid
CID 28829198
2-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 103825688
2-[(2-chloro-4-methylphenyl)sulfonylamino]propanamide
CID 75841470
(2S)-4-hydroxy-2-[(2,4,6-trichlorophenyl)sulfonylamino]butanoic acid
CID 104935094
4-hydroxy-2-[(2,4,6-trichlorophenyl)sulfonylamino]butanoic acid
CID 61244228

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid (CID 104935068) is (2S)-2-[(2-chloro-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid is Cc1ccc(S(=O)(=O)N[C@@H](CCO)C(=O)O)c(Cl)c1.
What is the InChIKey of (2S)-2-[(2-chloro-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid?
The InChIKey is XFXOGFKDCHZYKJ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14ClNO5S/c1-7-2-3-10(8(12)6-7)19(17,18)13-9(4-5-14)11(15)16/h2-3,6,9,13-14H,4-5H2,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid?
(2S)-2-[(2-chloro-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid has a molecular weight of 307.76 g/mol, XLogP of 0.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 104935068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).