2-[(3R,4S)-3-[(3-cyanophenyl)sulfonylamino]-4-cyclopropylpyrrolidin-1-yl]acetamide

C16H20N4O3S — CID 72865223

IUPAC2-[(3R,4S)-3-[(3-cyanophenyl)sulfonylamino]-4-cyclopropylpyrrolidin-1-yl]acetamide
SMILESN#Cc1cccc(S(=O)(=O)N[C@H]2CN(CC(N)=O)C[C@@H]2C2CC2)c1
InChIInChI=1S/C16H20N4O3S/c17-7-11-2-1-3-13(6-11)24(22,23)19-15-9-20(10-16(18)21)8-14(15)12-4-5-12/h1-3,6,12,14-15,19H,4-5,8-10H2,(H2,18,21)/t14-,15+/m1/s1
InChIKeyNLASGEMDBVNBRV-CABCVRRESA-N
MW348.43 g/mol
LogP0.03
Rot. Bonds6

About 2-[(3R,4S)-3-[(3-cyanophenyl)sulfonylamino]-4-cyclopropylpyrrolidin-1-yl]acetamide

2-[(3R,4S)-3-[(3-cyanophenyl)sulfonylamino]-4-cyclopropylpyrrolidin-1-yl]acetamide (PubChem CID 72865223) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[(3-cyanophenyl)sulfonylamino]-4-cyclopropylpyrrolidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3R,4S)-3-[(3-cyanophenyl)sulfonylamino]-4-cyclopropylpyrrolidin-1-yl]acetamide
PubChem CID72865223
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name2-[(3R,4S)-3-[(3-cyanophenyl)sulfonylamino]-4-cyclopropylpyrrolidin-1-yl]acetamide
SMILESN#Cc1cccc(S(=O)(=O)N[C@H]2CN(CC(N)=O)C[C@@H]2C2CC2)c1
InChIInChI=1S/C16H20N4O3S/c17-7-11-2-1-3-13(6-11)24(22,23)19-15-9-20(10-16(18)21)8-14(15)12-4-5-12/h1-3,6,12,14-15,19H,4-5,8-10H2,(H2,18,21)/t14-,15+/m1/s1
InChIKeyNLASGEMDBVNBRV-CABCVRRESA-N
XLogP0.03
TPSA116.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyano-N-[(1R,2R)-2-hydroxycyclohexyl]benzenesulfonamide
CID 104922365
(2S)-5-amino-2-[(3-cyanophenyl)sulfonylamino]-5-oxopentanoic acid
CID 28527492
3-cyano-N-(2-cyanocyclopentyl)benzenesulfonamide
CID 62961811
cis-(1R,3S)-3-[(3-cyanophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 106321518
3-cyano-N-(2,3-dimethylcyclohexyl)benzenesulfonamide
CID 43176217
3-cyano-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide
CID 94764478
3-cyano-N-(2-cyclopropyl-2-oxoethyl)benzenesulfonamide
CID 75399111
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-cyanobenzenesulfonamide
CID 129393228
3-cyano-N-[4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]oxolan-3-yl]benzenesulfonamide
CID 162799564
3-cyano-N-(oxolan-3-yl)benzenesulfonamide
CID 80714272
methyl (2S,4S)-4-[(3-cyanophenyl)sulfonylamino]-1-methylpyrrolidine-2-carboxylate
CID 50961515
2-[(3-cyanophenyl)sulfonylamino]acetic acid
CID 3796207

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[(3-cyanophenyl)sulfonylamino]-4-cyclopropylpyrrolidin-1-yl]acetamide?
The IUPAC name of 2-[(3R,4S)-3-[(3-cyanophenyl)sulfonylamino]-4-cyclopropylpyrrolidin-1-yl]acetamide (CID 72865223) is 2-[(3R,4S)-3-[(3-cyanophenyl)sulfonylamino]-4-cyclopropylpyrrolidin-1-yl]acetamide.
What is the SMILES notation for 2-[(3R,4S)-3-[(3-cyanophenyl)sulfonylamino]-4-cyclopropylpyrrolidin-1-yl]acetamide?
The canonical SMILES for 2-[(3R,4S)-3-[(3-cyanophenyl)sulfonylamino]-4-cyclopropylpyrrolidin-1-yl]acetamide is N#Cc1cccc(S(=O)(=O)N[C@H]2CN(CC(N)=O)C[C@@H]2C2CC2)c1.
What is the InChIKey of 2-[(3R,4S)-3-[(3-cyanophenyl)sulfonylamino]-4-cyclopropylpyrrolidin-1-yl]acetamide?
The InChIKey is NLASGEMDBVNBRV-CABCVRRESA-N. The full InChI is InChI=1S/C16H20N4O3S/c17-7-11-2-1-3-13(6-11)24(22,23)19-15-9-20(10-16(18)21)8-14(15)12-4-5-12/h1-3,6,12,14-15,19H,4-5,8-10H2,(H2,18,21)/t14-,15+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-[(3-cyanophenyl)sulfonylamino]-4-cyclopropylpyrrolidin-1-yl]acetamide?
2-[(3R,4S)-3-[(3-cyanophenyl)sulfonylamino]-4-cyclopropylpyrrolidin-1-yl]acetamide has a molecular weight of 348.43 g/mol, XLogP of 0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[(3-cyanophenyl)sulfonylamino]-4-cyclopropylpyrrolidin-1-yl]acetamide is sourced from PubChem (CID 72865223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).