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

C12H17ClN2O4S — CID 43452042

IUPACmethyl 2-[(3-amino-4-chlorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(Cl)c(N)c1)C(C)C
InChIInChI=1S/C12H17ClN2O4S/c1-7(2)11(12(16)19-3)15-20(17,18)8-4-5-9(13)10(14)6-8/h4-7,11,15H,14H2,1-3H3
InChIKeyPPOQHLPVZAVBRH-UHFFFAOYSA-N
MW320.80 g/mol
LogP1.40
Rot. Bonds5

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

methyl 2-[(3-amino-4-chlorophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 43452042) has the molecular formula C12H17ClN2O4S and a molecular weight of 320.80 g/mol. Its IUPAC name is methyl 2-[(3-amino-4-chlorophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-4-chlorophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID43452042
Molecular FormulaC12H17ClN2O4S
Molecular Weight320.80 g/mol
Exact Mass320.06
IUPAC Namemethyl 2-[(3-amino-4-chlorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(Cl)c(N)c1)C(C)C
InChIInChI=1S/C12H17ClN2O4S/c1-7(2)11(12(16)19-3)15-20(17,18)8-4-5-9(13)10(14)6-8/h4-7,11,15H,14H2,1-3H3
InChIKeyPPOQHLPVZAVBRH-UHFFFAOYSA-N
XLogP1.40
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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

methyl 2-[(4-amino-3-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 81440799
methyl (2S)-2-[(5-chloro-6-oxo-1H-pyridin-3-yl)sulfonylamino]-3-methylbutanoate
CID 64607131
methyl 4-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]benzoate
CID 40855028
methyl 4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)sulfamoyl]benzoate
CID 17411637
methyl 2-[(3-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 3680646
methyl 2-[(5-amino-2-chloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoate
CID 61112475
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
methyl (2R)-3-methyl-2-[(3-nitrophenyl)sulfonylamino]butanoate
CID 10914072
methyl 2-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-3-methylbutanoate
CID 3863990
methyl 2-[(4-isocyanophenyl)sulfonylamino]-3-methylbutanoate
CID 18340841
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylpentanoate
CID 43404937
methyl 2-[(3-amino-4-hydroxyphenyl)sulfonylamino]propanoate
CID 54959326

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-4-chlorophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(3-amino-4-chlorophenyl)sulfonylamino]-3-methylbutanoate (CID 43452042) is methyl 2-[(3-amino-4-chlorophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(3-amino-4-chlorophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(3-amino-4-chlorophenyl)sulfonylamino]-3-methylbutanoate is COC(=O)C(NS(=O)(=O)c1ccc(Cl)c(N)c1)C(C)C.
What is the InChIKey of methyl 2-[(3-amino-4-chlorophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is PPOQHLPVZAVBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4S/c1-7(2)11(12(16)19-3)15-20(17,18)8-4-5-9(13)10(14)6-8/h4-7,11,15H,14H2,1-3H3.
What are the key properties of methyl 2-[(3-amino-4-chlorophenyl)sulfonylamino]-3-methylbutanoate?
methyl 2-[(3-amino-4-chlorophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 320.80 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-amino-4-chlorophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 43452042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).