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

C12H16ClNO4S2 — CID 5142265

IUPACmethyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO4S2/c1-18-12(15)11(7-8-19-2)14-20(16,17)10-5-3-9(13)4-6-10/h3-6,11,14H,7-8H2,1-2H3
InChIKeyFWDUESJTQMCLFW-UHFFFAOYSA-N
MW337.85 g/mol
LogP1.91
Rot. Bonds7

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

methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate (PubChem CID 5142265) has the molecular formula C12H16ClNO4S2 and a molecular weight of 337.85 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
PubChem CID5142265
Molecular FormulaC12H16ClNO4S2
Molecular Weight337.85 g/mol
Exact Mass337.02
IUPAC Namemethyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO4S2/c1-18-12(15)11(7-8-19-2)14-20(16,17)10-5-3-9(13)4-6-10/h3-6,11,14H,7-8H2,1-2H3
InChIKeyFWDUESJTQMCLFW-UHFFFAOYSA-N
XLogP1.91
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Chlorobenzenesulfonamido)-4-(methylsulfanyl)butanoic acid
CID 4339703
N-(4-Chlorobenzene-1-sulfonyl)alanine
CID 362749
2-(3,4-Dichlorobenzenesulfonamido)-4-(methylsulfanyl)butanoic acid
CID 3865566
[2-[Di(propan-2-yl)amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 4353476
((2,6-Dichlorophenyl)sulfonyl)methionine
CID 3496411
Methyl 2-[(2-{[(4-chlorophenyl)sulfonyl]amino}acetyl)amino]-4-(methylsulfanyl)butanoate
CID 3829091
2-(3-Chloro-4-fluorobenzenesulfonamido)-4-(methylsulfanyl)butanoic acid
CID 3865481
(2R)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 54581748
Bes(4-Cl)-Cys((E,E)-farnesyl)((E,E)-farnesyl)-OH
CID 54582566
Methyl 2-{[(4-chlorophenyl)sulfonyl]amino}acetate
CID 686925
2-{[(4-Chlorophenyl)sulfonyl]amino}-3-methylbutanoic acid
CID 2765052
2-[5-[(4-Chlorophenyl)sulfonylamino]pentylsulfanyl]acetic acid
CID 14536760

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate (CID 5142265) is methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The InChIKey is FWDUESJTQMCLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S2/c1-18-12(15)11(7-8-19-2)14-20(16,17)10-5-3-9(13)4-6-10/h3-6,11,14H,7-8H2,1-2H3.
What are the key properties of methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate?
methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate has a molecular weight of 337.85 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 5142265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).