2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate

C11H13ClNO4S2- — CID 5055809

IUPAC2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)[O-]
InChIInChI=1S/C11H14ClNO4S2/c1-18-7-6-10(11(14)15)13-19(16,17)9-4-2-8(12)3-5-9/h2-5,10,13H,6-7H2,1H3,(H,14,15)/p-1
InChIKeyGZEXLSPVDWIRGE-UHFFFAOYSA-M
MW322.82 g/mol
LogP0.49
Rot. Bonds7

About 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate

2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate (PubChem CID 5055809) has the molecular formula C11H13ClNO4S2- and a molecular weight of 322.82 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
PubChem CID5055809
Molecular FormulaC11H13ClNO4S2-
Molecular Weight322.82 g/mol
Exact Mass322.00
IUPAC Name2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)[O-]
InChIInChI=1S/C11H14ClNO4S2/c1-18-7-6-10(11(14)15)13-19(16,17)9-4-2-8(12)3-5-9/h2-5,10,13H,6-7H2,1H3,(H,14,15)/p-1
InChIKeyGZEXLSPVDWIRGE-UHFFFAOYSA-M
XLogP0.49
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 18474632
(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2427322
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2404775
propan-2-yl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3250513
4-chloro-N-[(2R)-1-[2-(3-methylbutanoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 30388461
(3,3-dimethyl-2-oxobutyl) (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2097174
(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid
CID 7319023
(2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 35767047
3-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]benzoic acid
CID 19032733
4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 41100869
2-[(4-chlorophenyl)sulfonylamino]-N-[2-(4-methoxyphenoxy)ethyl]-4-methylsulfanylbutanamide
CID 24551133
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 4829943

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate (CID 5055809) is 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate is CSCCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)[O-].
What is the InChIKey of 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The InChIKey is GZEXLSPVDWIRGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14ClNO4S2/c1-18-7-6-10(11(14)15)13-19(16,17)9-4-2-8(12)3-5-9/h2-5,10,13H,6-7H2,1H3,(H,14,15)/p-1.
What are the key properties of 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate has a molecular weight of 322.82 g/mol, XLogP of 0.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 5055809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).