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

C13H18ClNO4S — CID 2765031

IUPACmethyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO4S/c1-9(2)8-12(13(16)19-3)15-20(17,18)11-6-4-10(14)5-7-11/h4-7,9,12,15H,8H2,1-3H3
InChIKeyWIVWJIOIQKOUAV-UHFFFAOYSA-N
MW319.81 g/mol
LogP2.21
Rot. Bonds6

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

methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate (PubChem CID 2765031) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate
PubChem CID2765031
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Namemethyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO4S/c1-9(2)8-12(13(16)19-3)15-20(17,18)11-6-4-10(14)5-7-11/h4-7,9,12,15H,8H2,1-3H3
InChIKeyWIVWJIOIQKOUAV-UHFFFAOYSA-N
XLogP2.21
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 7061989
methyl 2-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoate
CID 43404938
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylpentanoate
CID 43404937
methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 65480621
methyl 2-[[2-[(4-chlorophenyl)sulfonylamino]acetyl]amino]-4-methylpentanoate
CID 3750303
methyl 3-(4-chlorophenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 5010476
methyl (2S)-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-4-methylpentanoate
CID 8798204
ethyl (2S)-2-[[4-(aminomethyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 54513375
tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 14666516
2-[4-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoyl]amino]phenyl]acetic acid
CID 54410070
methyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate
CID 43230599
(2S)-4-methyl-2-[(4-propan-2-ylphenyl)sulfonylamino]pentanoic acid
CID 61155878

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate (CID 2765031) is methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate?
The InChIKey is WIVWJIOIQKOUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-9(2)8-12(13(16)19-3)15-20(17,18)11-6-4-10(14)5-7-11/h4-7,9,12,15H,8H2,1-3H3.
What are the key properties of methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate?
methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate has a molecular weight of 319.81 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate is sourced from PubChem (CID 2765031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).