methyl (2S,4S)-4-[(3-cyanophenyl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate

C14H17N3O4S — CID 50961515

IUPACmethyl (2S,4S)-4-[(3-cyanophenyl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NS(=O)(=O)c2cccc(C#N)c2)CN1C
InChIInChI=1S/C14H17N3O4S/c1-17-9-11(7-13(17)14(18)21-2)16-22(19,20)12-5-3-4-10(6-12)8-15/h3-6,11,13,16H,7,9H2,1-2H3/t11-,13-/m0/s1
InChIKeyJSCRTVUSBQBVHB-AAEUAGOBSA-N
MW323.37 g/mol
LogP0.08
Rot. Bonds4

About methyl (2S,4S)-4-[(3-cyanophenyl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate

methyl (2S,4S)-4-[(3-cyanophenyl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate (PubChem CID 50961515) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is methyl (2S,4S)-4-[(3-cyanophenyl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-[(3-cyanophenyl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate
PubChem CID50961515
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Namemethyl (2S,4S)-4-[(3-cyanophenyl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NS(=O)(=O)c2cccc(C#N)c2)CN1C
InChIInChI=1S/C14H17N3O4S/c1-17-9-11(7-13(17)14(18)21-2)16-22(19,20)12-5-3-4-10(6-12)8-15/h3-6,11,13,16H,7,9H2,1-2H3/t11-,13-/m0/s1
InChIKeyJSCRTVUSBQBVHB-AAEUAGOBSA-N
XLogP0.08
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S,4S)-4-[(3-cyanophenyl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate 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

cis-(1R,3S)-3-[(3-cyanophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 106321518
methyl (2S,4R)-1-methyl-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylate
CID 50958146
methyl (2R)-1-(3-cyanophenyl)sulfonyl-2,3-dihydroindole-2-carboxylate
CID 94776755
N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-cyanobenzenesulfonamide
CID 155503424
3-cyano-N-(4-methylcycloheptyl)benzenesulfonamide
CID 102794968
3-cyano-N-(oxolan-3-yl)benzenesulfonamide
CID 80714272
3-cyano-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide
CID 24651396
N-(5-cyano-2-methoxyphenyl)-3-(cyclopropylsulfamoyl)benzamide
CID 49182841
methyl (2S,4S)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate
CID 50959237
N-[1-(3-cyanobenzoyl)piperidin-4-yl]benzenesulfonamide
CID 33161452
3-cyano-N-[(1R,2R)-2-hydroxycyclohexyl]benzenesulfonamide
CID 104922365
3-cyano-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide
CID 94764478

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-[(3-cyanophenyl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-[(3-cyanophenyl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate (CID 50961515) is methyl (2S,4S)-4-[(3-cyanophenyl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-[(3-cyanophenyl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-[(3-cyanophenyl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NS(=O)(=O)c2cccc(C#N)c2)CN1C.
What is the InChIKey of methyl (2S,4S)-4-[(3-cyanophenyl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate?
The InChIKey is JSCRTVUSBQBVHB-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-17-9-11(7-13(17)14(18)21-2)16-22(19,20)12-5-3-4-10(6-12)8-15/h3-6,11,13,16H,7,9H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of methyl (2S,4S)-4-[(3-cyanophenyl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate?
methyl (2S,4S)-4-[(3-cyanophenyl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate has a molecular weight of 323.37 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-[(3-cyanophenyl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 50961515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).