1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

C21H23N5O3S — CID 47037457

IUPAC1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1nccn1-c1cc(CNC(=O)C2CCCN2S(=O)(=O)c2ccccc2)ccn1
InChIInChI=1S/C21H23N5O3S/c1-16-22-11-13-25(16)20-14-17(9-10-23-20)15-24-21(27)19-8-5-12-26(19)30(28,29)18-6-3-2-4-7-18/h2-4,6-7,9-11,13-14,19H,5,8,12,15H2,1H3,(H,24,27)
InChIKeyNJGLOZXNYPXEEF-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.05
Rot. Bonds6

About 1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 47037457) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID47037457
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1nccn1-c1cc(CNC(=O)C2CCCN2S(=O)(=O)c2ccccc2)ccn1
InChIInChI=1S/C21H23N5O3S/c1-16-22-11-13-25(16)20-14-17(9-10-23-20)15-24-21(27)19-8-5-12-26(19)30(28,29)18-6-3-2-4-7-18/h2-4,6-7,9-11,13-14,19H,5,8,12,15H2,1H3,(H,24,27)
InChIKeyNJGLOZXNYPXEEF-UHFFFAOYSA-N
XLogP2.05
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 55726057
(2S)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 47066876
1-(benzenesulfonyl)-N-benzylpiperidine-2-carboxamide
CID 4320284
1-(benzenesulfonyl)-N-[(3-cyclopropylphenyl)methyl]pyrrolidine-2-carboxamide
CID 70941090
1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-2-carboxamide
CID 4669339
methyl 2-[4-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 55725962
1-(benzenesulfonyl)-N-[(2,4,6-trimethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 78851954
(2R)-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 52822946
1-(benzenesulfonyl)-N-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 70941063
1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 2973401
(2S)-N-benzyl-1-(3,4-dimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 110286168
N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 52986439

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 47037457) is 1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is Cc1nccn1-c1cc(CNC(=O)C2CCCN2S(=O)(=O)c2ccccc2)ccn1.
What is the InChIKey of 1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is NJGLOZXNYPXEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-16-22-11-13-25(16)20-14-17(9-10-23-20)15-24-21(27)19-8-5-12-26(19)30(28,29)18-6-3-2-4-7-18/h2-4,6-7,9-11,13-14,19H,5,8,12,15H2,1H3,(H,24,27).
What are the key properties of 1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?
1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 425.51 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 47037457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).