(3R)-1-(benzenesulfonyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide

C25H33N3O3S — CID 38741196

IUPAC(3R)-1-(benzenesulfonyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccccc1CN1CCCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C25H33N3O3S/c29-25(23-12-9-17-28(20-23)32(30,31)24-13-3-1-4-14-24)26-18-21-10-5-6-11-22(21)19-27-15-7-2-8-16-27/h1,3-6,10-11,13-14,23H,2,7-9,12,15-20H2,(H,26,29)/t23-/m1/s1
InChIKeyBSQWVBDRPQGTIU-HSZRJFAPSA-N
MW455.62 g/mol
LogP3.39
Rot. Bonds7

About (3R)-1-(benzenesulfonyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide

(3R)-1-(benzenesulfonyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 38741196) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is (3R)-1-(benzenesulfonyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(benzenesulfonyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
PubChem CID38741196
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC Name(3R)-1-(benzenesulfonyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccccc1CN1CCCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C25H33N3O3S/c29-25(23-12-9-17-28(20-23)32(30,31)24-13-3-1-4-14-24)26-18-21-10-5-6-11-22(21)19-27-15-7-2-8-16-27/h1,3-6,10-11,13-14,23H,2,7-9,12,15-20H2,(H,26,29)/t23-/m1/s1
InChIKeyBSQWVBDRPQGTIU-HSZRJFAPSA-N
XLogP3.39
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-[3-(azepan-1-yl)propyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
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(3R)-1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 1081586
1-(4-chlorophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 24636962
N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 27333469
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(3R)-1-(4-chlorophenyl)sulfonyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 39165993
(3S)-1-(benzenesulfonyl)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 100659789
(3S)-1-(benzenesulfonyl)-N-cycloheptylpiperidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(benzenesulfonyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(benzenesulfonyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide (CID 38741196) is (3R)-1-(benzenesulfonyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(benzenesulfonyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(benzenesulfonyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide is O=C(NCc1ccccc1CN1CCCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (3R)-1-(benzenesulfonyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is BSQWVBDRPQGTIU-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H33N3O3S/c29-25(23-12-9-17-28(20-23)32(30,31)24-13-3-1-4-14-24)26-18-21-10-5-6-11-22(21)19-27-15-7-2-8-16-27/h1,3-6,10-11,13-14,23H,2,7-9,12,15-20H2,(H,26,29)/t23-/m1/s1.
What are the key properties of (3R)-1-(benzenesulfonyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide?
(3R)-1-(benzenesulfonyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 455.62 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(benzenesulfonyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 38741196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).