(2S)-N-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide

C17H22N4O3S — CID 110286192

IUPAC(2S)-N-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C17H22N4O3S/c1-12-16(13(2)20-19-12)25(23,24)21-10-6-9-15(21)17(22)18-11-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-11H2,1-2H3,(H,18,22)(H,19,20)/t15-/m0/s1
InChIKeyDJXIZXNKGXRPSO-HNNXBMFYSA-N
MW362.46 g/mol
LogP1.50
Rot. Bonds5

About (2S)-N-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide

(2S)-N-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 110286192) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is (2S)-N-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide
PubChem CID110286192
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name(2S)-N-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C17H22N4O3S/c1-12-16(13(2)20-19-12)25(23,24)21-10-6-9-15(21)17(22)18-11-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-11H2,1-2H3,(H,18,22)(H,19,20)/t15-/m0/s1
InChIKeyDJXIZXNKGXRPSO-HNNXBMFYSA-N
XLogP1.50
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 110335778
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-methylpyrrolidine-2-carboxamide
CID 60960077
(2S)-N-benzyl-1-(3,4-dimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 110286168
1-(benzenesulfonyl)-N-benzylpiperidine-2-carboxamide
CID 4320284
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 110335780
(2S)-N-benzyl-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 110286174
1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-2-carboxamide
CID 4669339
(2S)-N-benzyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7421735
(2S)-N-benzyl-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxamide
CID 101173679
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 110335784
(2R,3R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122105053
2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl]cyclopentan-1-ol
CID 79539460

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide (CID 110286192) is (2S)-N-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide is Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is DJXIZXNKGXRPSO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-12-16(13(2)20-19-12)25(23,24)21-10-6-9-15(21)17(22)18-11-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-11H2,1-2H3,(H,18,22)(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-N-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide?
(2S)-N-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 362.46 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 110286192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).