(3S)-1-(4-fluorophenyl)sulfonyl-N-(1-methyl-5-phenylimidazol-2-yl)pyrrolidine-3-carboxamide

C21H21FN4O3S — CID 92633238

IUPAC(3S)-1-(4-fluorophenyl)sulfonyl-N-(1-methyl-5-phenylimidazol-2-yl)pyrrolidine-3-carboxamide
SMILESCn1c(-c2ccccc2)cnc1NC(=O)[C@H]1CCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C21H21FN4O3S/c1-25-19(15-5-3-2-4-6-15)13-23-21(25)24-20(27)16-11-12-26(14-16)30(28,29)18-9-7-17(22)8-10-18/h2-10,13,16H,11-12,14H2,1H3,(H,23,24,27)/t16-/m0/s1
InChIKeyHFVCNCOKDWZHNP-INIZCTEOSA-N
MW428.49 g/mol
LogP2.88
Rot. Bonds5

About (3S)-1-(4-fluorophenyl)sulfonyl-N-(1-methyl-5-phenylimidazol-2-yl)pyrrolidine-3-carboxamide

(3S)-1-(4-fluorophenyl)sulfonyl-N-(1-methyl-5-phenylimidazol-2-yl)pyrrolidine-3-carboxamide (PubChem CID 92633238) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is (3S)-1-(4-fluorophenyl)sulfonyl-N-(1-methyl-5-phenylimidazol-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-fluorophenyl)sulfonyl-N-(1-methyl-5-phenylimidazol-2-yl)pyrrolidine-3-carboxamide
PubChem CID92633238
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name(3S)-1-(4-fluorophenyl)sulfonyl-N-(1-methyl-5-phenylimidazol-2-yl)pyrrolidine-3-carboxamide
SMILESCn1c(-c2ccccc2)cnc1NC(=O)[C@H]1CCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C21H21FN4O3S/c1-25-19(15-5-3-2-4-6-15)13-23-21(25)24-20(27)16-11-12-26(14-16)30(28,29)18-9-7-17(22)8-10-18/h2-10,13,16H,11-12,14H2,1H3,(H,23,24,27)/t16-/m0/s1
InChIKeyHFVCNCOKDWZHNP-INIZCTEOSA-N
XLogP2.88
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 93083334
(3R)-1-(4-fluorophenyl)sulfonyl-N-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide
CID 92633582
1-(4-fluorophenyl)sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 110246578
(3S)-1-(4-fluorophenyl)sulfonyl-N-(2-methylphenyl)piperidine-3-carboxamide
CID 7371815
(3S,5S)-5-[1-(benzenesulfonyl)piperidin-4-yl]-N-(4-fluorophenyl)-1-methylpyrrolidine-3-carboxamide
CID 124817134
1-(4-fluorophenyl)sulfonyl-N-(1-methylpyrazol-3-yl)piperidine-3-carboxamide
CID 51238050
(3R)-N-(2-ethylsulfanylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100669876
N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 55451645
1-(4-fluorophenyl)sulfonyl-N-pyridin-4-ylpiperidine-4-carboxamide
CID 24687006
N'-benzoyl-1-(4-fluorophenyl)sulfonylpiperidine-4-carbohydrazide
CID 7809293
1-(4-fluorophenyl)sulfonyl-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 4822373
(3R)-1-(4-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 40639334

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-fluorophenyl)sulfonyl-N-(1-methyl-5-phenylimidazol-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-fluorophenyl)sulfonyl-N-(1-methyl-5-phenylimidazol-2-yl)pyrrolidine-3-carboxamide (CID 92633238) is (3S)-1-(4-fluorophenyl)sulfonyl-N-(1-methyl-5-phenylimidazol-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-fluorophenyl)sulfonyl-N-(1-methyl-5-phenylimidazol-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-fluorophenyl)sulfonyl-N-(1-methyl-5-phenylimidazol-2-yl)pyrrolidine-3-carboxamide is Cn1c(-c2ccccc2)cnc1NC(=O)[C@H]1CCN(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (3S)-1-(4-fluorophenyl)sulfonyl-N-(1-methyl-5-phenylimidazol-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is HFVCNCOKDWZHNP-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-25-19(15-5-3-2-4-6-15)13-23-21(25)24-20(27)16-11-12-26(14-16)30(28,29)18-9-7-17(22)8-10-18/h2-10,13,16H,11-12,14H2,1H3,(H,23,24,27)/t16-/m0/s1.
What are the key properties of (3S)-1-(4-fluorophenyl)sulfonyl-N-(1-methyl-5-phenylimidazol-2-yl)pyrrolidine-3-carboxamide?
(3S)-1-(4-fluorophenyl)sulfonyl-N-(1-methyl-5-phenylimidazol-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-fluorophenyl)sulfonyl-N-(1-methyl-5-phenylimidazol-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 92633238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).