(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate

C11H12Cl2NO4S2- — CID 2427322

IUPAC(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)[O-]
InChIInChI=1S/C11H13Cl2NO4S2/c1-19-5-4-10(11(15)16)14-20(17,18)7-2-3-8(12)9(13)6-7/h2-3,6,10,14H,4-5H2,1H3,(H,15,16)/p-1/t10-/m0/s1
InChIKeyPHIVQMNSQNDMDW-JTQLQIEISA-M
MW357.26 g/mol
LogP1.14
Rot. Bonds7

About (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate

(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate (PubChem CID 2427322) has the molecular formula C11H12Cl2NO4S2- and a molecular weight of 357.26 g/mol. Its IUPAC name is (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
PubChem CID2427322
Molecular FormulaC11H12Cl2NO4S2-
Molecular Weight357.26 g/mol
Exact Mass355.96
IUPAC Name(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)[O-]
InChIInChI=1S/C11H13Cl2NO4S2/c1-19-5-4-10(11(15)16)14-20(17,18)7-2-3-8(12)9(13)6-7/h2-3,6,10,14H,4-5H2,1H3,(H,15,16)/p-1/t10-/m0/s1
InChIKeyPHIVQMNSQNDMDW-JTQLQIEISA-M
XLogP1.14
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 5055809
(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-N-[2-(2-methylphenyl)ethyl]-4-methylsulfanylbutanamide
CID 41082020
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2404775
(2R)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoate
CID 2451311
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 18474632
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 28828984
(2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 35767047
(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]pentanediamide
CID 131855550
(2S)-2-[(2,5-dichlorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 2121600
(2R)-4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid
CID 2055040
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylpentanoate
CID 43404937
(2R)-5-amino-2-[(3,4-dichlorophenyl)sulfonylamino]-5-oxopentanoic acid
CID 104935542

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate (CID 2427322) is (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate is CSCC[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)[O-].
What is the InChIKey of (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The InChIKey is PHIVQMNSQNDMDW-JTQLQIEISA-M. The full InChI is InChI=1S/C11H13Cl2NO4S2/c1-19-5-4-10(11(15)16)14-20(17,18)7-2-3-8(12)9(13)6-7/h2-3,6,10,14H,4-5H2,1H3,(H,15,16)/p-1/t10-/m0/s1.
What are the key properties of (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate has a molecular weight of 357.26 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 2427322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).