1-propylsulfonyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide

C17H23N5O3S — CID 78865337

IUPAC1-propylsulfonyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide
SMILESCCCS(=O)(=O)N1CCCC1C(=O)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C17H23N5O3S/c1-2-10-26(24,25)22-9-3-4-16(22)17(23)20-15-7-5-14(6-8-15)11-21-13-18-12-19-21/h5-8,12-13,16H,2-4,9-11H2,1H3,(H,20,23)
InChIKeyISBCOPPTQNYVGY-UHFFFAOYSA-N
MW377.47 g/mol
LogP1.47
Rot. Bonds7

About 1-propylsulfonyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide

1-propylsulfonyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 78865337) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 1-propylsulfonyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-propylsulfonyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID78865337
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name1-propylsulfonyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide
SMILESCCCS(=O)(=O)N1CCCC1C(=O)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C17H23N5O3S/c1-2-10-26(24,25)22-9-3-4-16(22)17(23)20-15-7-5-14(6-8-15)11-21-13-18-12-19-21/h5-8,12-13,16H,2-4,9-11H2,1H3,(H,20,23)
InChIKeyISBCOPPTQNYVGY-UHFFFAOYSA-N
XLogP1.47
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-imidazol-1-ylphenyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 86920866
N-[4-(4-benzylpiperazin-1-yl)phenyl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 55429765
methyl 2-[[2-[4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]phenyl]acetyl]amino]acetate
CID 55880512
(2S)-N-(4-bromophenyl)-1-propylsulfonylpiperidine-2-carboxamide
CID 51962204
N-(3,4-dimethylphenyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51240454
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51241414
methyl N-[4-[[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]methyl]phenyl]carbamate
CID 55880907
N-[4-(1H-imidazol-2-yl)phenyl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 60613372
N-[4-(2-chlorophenoxy)phenyl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 55453705
(2R)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide
CID 103813532
(2S)-N-(4-chlorophenyl)-1-(2-methoxyethylsulfonyl)pyrrolidine-2-carboxamide
CID 110306006
1-butylsulfonyl-N-(4-pyrazol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 78888807

Frequently Asked Questions

What is the IUPAC name of 1-propylsulfonyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-propylsulfonyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide (CID 78865337) is 1-propylsulfonyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-propylsulfonyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-propylsulfonyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide is CCCS(=O)(=O)N1CCCC1C(=O)Nc1ccc(Cn2cncn2)cc1.
What is the InChIKey of 1-propylsulfonyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is ISBCOPPTQNYVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-2-10-26(24,25)22-9-3-4-16(22)17(23)20-15-7-5-14(6-8-15)11-21-13-18-12-19-21/h5-8,12-13,16H,2-4,9-11H2,1H3,(H,20,23).
What are the key properties of 1-propylsulfonyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide?
1-propylsulfonyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 377.47 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylsulfonyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 78865337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).