[(3S)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone

C19H17ClN4O3S — CID 97417197

IUPAC[(3S)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone
SMILESO=C(c1cnn(-c2ccccc2)n1)N1CC[C@H](S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H17ClN4O3S/c20-14-6-8-16(9-7-14)28(26,27)17-10-11-23(13-17)19(25)18-12-21-24(22-18)15-4-2-1-3-5-15/h1-9,12,17H,10-11,13H2/t17-/m0/s1
InChIKeyOERTYKQJFMQDHW-KRWDZBQOSA-N
MW416.89 g/mol
LogP2.61
Rot. Bonds4

About [(3S)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone

[(3S)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone (PubChem CID 97417197) has the molecular formula C19H17ClN4O3S and a molecular weight of 416.89 g/mol. Its IUPAC name is [(3S)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone
PubChem CID97417197
Molecular FormulaC19H17ClN4O3S
Molecular Weight416.89 g/mol
Exact Mass416.07
IUPAC Name[(3S)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone
SMILESO=C(c1cnn(-c2ccccc2)n1)N1CC[C@H](S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H17ClN4O3S/c20-14-6-8-16(9-7-14)28(26,27)17-10-11-23(13-17)19(25)18-12-21-24(22-18)15-4-2-1-3-5-15/h1-9,12,17H,10-11,13H2/t17-/m0/s1
InChIKeyOERTYKQJFMQDHW-KRWDZBQOSA-N
XLogP2.61
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride
CID 119412778
1-(2-phenyltriazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 63006198
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 115969425
[4-(3-chlorophenyl)piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 51176610
(3-hydroxyazetidin-1-yl)-(2-phenyltriazol-4-yl)methanone
CID 55178970
(2-phenyltriazol-4-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120995171
1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 90587776
(3-bromophenyl)-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone
CID 71806028
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 90586770
(4-benzylpiperidin-1-yl)-(2-phenyltriazol-4-yl)methanone
CID 110702375
[(3S)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-(1H-indol-2-yl)methanone
CID 97417199
[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-(2-methylquinolin-8-yl)methanone
CID 90587710

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone?
The IUPAC name of [(3S)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone (CID 97417197) is [(3S)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone.
What is the SMILES notation for [(3S)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone?
The canonical SMILES for [(3S)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone is O=C(c1cnn(-c2ccccc2)n1)N1CC[C@H](S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of [(3S)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone?
The InChIKey is OERTYKQJFMQDHW-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H17ClN4O3S/c20-14-6-8-16(9-7-14)28(26,27)17-10-11-23(13-17)19(25)18-12-21-24(22-18)15-4-2-1-3-5-15/h1-9,12,17H,10-11,13H2/t17-/m0/s1.
What are the key properties of [(3S)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone?
[(3S)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone has a molecular weight of 416.89 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone is sourced from PubChem (CID 97417197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).