benzyl (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate

C18H20ClNO4S — CID 7573393

IUPACbenzyl (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H20ClNO4S/c1-13(2)17(18(21)24-12-14-7-4-3-5-8-14)20-25(22,23)16-10-6-9-15(19)11-16/h3-11,13,17,20H,12H2,1-2H3/t17-/m0/s1
InChIKeyOWBUVSBRRXAVKH-KRWDZBQOSA-N
MW381.88 g/mol
LogP3.39
Rot. Bonds7

About benzyl (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate

benzyl (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 7573393) has the molecular formula C18H20ClNO4S and a molecular weight of 381.88 g/mol. Its IUPAC name is benzyl (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID7573393
Molecular FormulaC18H20ClNO4S
Molecular Weight381.88 g/mol
Exact Mass381.08
IUPAC Namebenzyl (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H20ClNO4S/c1-13(2)17(18(21)24-12-14-7-4-3-5-8-14)20-25(22,23)16-10-6-9-15(19)11-16/h3-11,13,17,20H,12H2,1-2H3/t17-/m0/s1
InChIKeyOWBUVSBRRXAVKH-KRWDZBQOSA-N
XLogP3.39
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7567916
2-[(3-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 43084241
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7573425
[(1S)-1-cyanoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7573426
[2-(3-methylbutylamino)-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 8848963
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 8848991
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 8848989
2-[[3-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122068021
dimethyl 5-amino-3-[[(2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 2483575
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 8848980
benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
3-chloro-N-[(2R)-1-[2-(furan-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide
CID 26003755

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of benzyl (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate (CID 7573393) is benzyl (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for benzyl (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for benzyl (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate is CC(C)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is OWBUVSBRRXAVKH-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20ClNO4S/c1-13(2)17(18(21)24-12-14-7-4-3-5-8-14)20-25(22,23)16-10-6-9-15(19)11-16/h3-11,13,17,20H,12H2,1-2H3/t17-/m0/s1.
What are the key properties of benzyl (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate?
benzyl (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 381.88 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 7573393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).