(2R)-2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid

C12H16ClNO4S2 — CID 104906681

IUPAC(2R)-2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NS(=O)(=O)c1cccc(Cl)c1C)C(=O)O
InChIInChI=1S/C12H16ClNO4S2/c1-8-9(13)4-3-5-11(8)20(17,18)14-10(12(15)16)6-7-19-2/h3-5,10,14H,6-7H2,1-2H3,(H,15,16)/t10-/m1/s1
InChIKeyIYDUMRYPNGONTQ-SNVBAGLBSA-N
MW337.85 g/mol
LogP2.13
Rot. Bonds7

About (2R)-2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid (PubChem CID 104906681) has the molecular formula C12H16ClNO4S2 and a molecular weight of 337.85 g/mol. Its IUPAC name is (2R)-2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
PubChem CID104906681
Molecular FormulaC12H16ClNO4S2
Molecular Weight337.85 g/mol
Exact Mass337.02
IUPAC Name(2R)-2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NS(=O)(=O)c1cccc(Cl)c1C)C(=O)O
InChIInChI=1S/C12H16ClNO4S2/c1-8-9(13)4-3-5-11(8)20(17,18)14-10(12(15)16)6-7-19-2/h3-5,10,14H,6-7H2,1-2H3,(H,15,16)/t10-/m1/s1
InChIKeyIYDUMRYPNGONTQ-SNVBAGLBSA-N
XLogP2.13
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 43361242
(2S)-2-[(2,5-dichlorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 2121600
2-[(4-chloro-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43091490
(2R)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906639
2-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-4-methylsulfanylbutanoic acid
CID 3856640
(2R)-2-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79010898
(2S)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 61144815
3-[(3-chloro-2-methylphenyl)sulfonylamino]butanoic acid
CID 43361690
(2R)-2-(1,2-dihydroacenaphthylen-5-ylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 100820557
N-(3-chloro-2-methylphenyl)-4-methylsulfanyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 22430597
(2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 35767047
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 35767120

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid (CID 104906681) is (2R)-2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NS(=O)(=O)c1cccc(Cl)c1C)C(=O)O.
What is the InChIKey of (2R)-2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is IYDUMRYPNGONTQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16ClNO4S2/c1-8-9(13)4-3-5-11(8)20(17,18)14-10(12(15)16)6-7-19-2/h3-5,10,14H,6-7H2,1-2H3,(H,15,16)/t10-/m1/s1.
What are the key properties of (2R)-2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 337.85 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104906681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).