1-methylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide

C19H29N3O3S — CID 134039566

IUPAC1-methylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide
SMILESCS(=O)(=O)N1CCCCC1C(=O)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C19H29N3O3S/c1-26(24,25)22-13-3-2-6-18(22)19(23)20-14-16-7-9-17(10-8-16)15-21-11-4-5-12-21/h7-10,18H,2-6,11-15H2,1H3,(H,20,23)
InChIKeyXCGKOXHWVJRWBD-UHFFFAOYSA-N
MW379.53 g/mol
LogP1.71
Rot. Bonds6

About 1-methylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide

1-methylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide (PubChem CID 134039566) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide
PubChem CID134039566
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name1-methylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide
SMILESCS(=O)(=O)N1CCCCC1C(=O)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C19H29N3O3S/c1-26(24,25)22-13-3-2-6-18(22)19(23)20-14-16-7-9-17(10-8-16)15-21-11-4-5-12-21/h7-10,18H,2-6,11-15H2,1H3,(H,20,23)
InChIKeyXCGKOXHWVJRWBD-UHFFFAOYSA-N
XLogP1.71
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 95375103
methyl 2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 91786063
1-methylsulfonyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-2-carboxamide
CID 55546062
4-[4-[[(1-methylsulfonylpiperidine-2-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 119247130
N-[[3-(hydroxymethyl)phenyl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 63311449
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 39892035
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 24619892
trans-(1R,2R)-2-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 31592161
(2S)-1-(benzenesulfonyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 30837274
1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-2-carboxamide
CID 4669339
2-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 18119455
1-(benzenesulfonyl)-N-benzylpiperidine-2-carboxamide
CID 4320284

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide (CID 134039566) is 1-methylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide is CS(=O)(=O)N1CCCCC1C(=O)NCc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 1-methylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide?
The InChIKey is XCGKOXHWVJRWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-26(24,25)22-13-3-2-6-18(22)19(23)20-14-16-7-9-17(10-8-16)15-21-11-4-5-12-21/h7-10,18H,2-6,11-15H2,1H3,(H,20,23).
What are the key properties of 1-methylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide?
1-methylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide has a molecular weight of 379.53 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide is sourced from PubChem (CID 134039566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).