(4-chlorophenyl)methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate

C18H19Cl2NO4S — CID 7567916

IUPAC(4-chlorophenyl)methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C18H19Cl2NO4S/c1-12(2)17(18(22)25-11-13-3-5-14(19)6-4-13)21-26(23,24)16-9-7-15(20)8-10-16/h3-10,12,17,21H,11H2,1-2H3/t17-/m0/s1
InChIKeyILJIBNSGYWRBNX-KRWDZBQOSA-N
MW416.33 g/mol
LogP4.04
Rot. Bonds7

About (4-chlorophenyl)methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate

(4-chlorophenyl)methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 7567916) has the molecular formula C18H19Cl2NO4S and a molecular weight of 416.33 g/mol. Its IUPAC name is (4-chlorophenyl)methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID7567916
Molecular FormulaC18H19Cl2NO4S
Molecular Weight416.33 g/mol
Exact Mass415.04
IUPAC Name(4-chlorophenyl)methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C18H19Cl2NO4S/c1-12(2)17(18(22)25-11-13-3-5-14(19)6-4-13)21-26(23,24)16-9-7-15(20)8-10-16/h3-10,12,17,21H,11H2,1-2H3/t17-/m0/s1
InChIKeyILJIBNSGYWRBNX-KRWDZBQOSA-N
XLogP4.04
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromophenyl)methyl (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2377156
2-oxopropyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7567919
benzyl (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7573393
(4-methoxyphenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 16578703
[2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 5026119
(2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6541721
benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
[2-(dimethylamino)-2-oxoethyl] (2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 7169342
[2-oxo-2-(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 24593072
(2S)-2-[[4-[4-[2-(4-chlorophenyl)-2-oxoethyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 59150919
(3-fluorophenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 16565660
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 16591894

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of (4-chlorophenyl)methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate (CID 7567916) is (4-chlorophenyl)methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for (4-chlorophenyl)methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for (4-chlorophenyl)methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate is CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is ILJIBNSGYWRBNX-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19Cl2NO4S/c1-12(2)17(18(22)25-11-13-3-5-14(19)6-4-13)21-26(23,24)16-9-7-15(20)8-10-16/h3-10,12,17,21H,11H2,1-2H3/t17-/m0/s1.
What are the key properties of (4-chlorophenyl)methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate?
(4-chlorophenyl)methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 416.33 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 7567916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).