1-(benzenesulfonyl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide

C22H27N3O3S — CID 46430810

IUPAC1-(benzenesulfonyl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccccc1N1CCCC1)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C22H27N3O3S/c26-22(23-20-12-4-5-13-21(20)24-14-6-7-15-24)18-9-8-16-25(17-18)29(27,28)19-10-2-1-3-11-19/h1-5,10-13,18H,6-9,14-17H2,(H,23,26)
InChIKeyJJYOSWKFVLOSRO-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.33
Rot. Bonds5

About 1-(benzenesulfonyl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide

1-(benzenesulfonyl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide (PubChem CID 46430810) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
PubChem CID46430810
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name1-(benzenesulfonyl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccccc1N1CCCC1)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C22H27N3O3S/c26-22(23-20-12-4-5-13-21(20)24-14-6-7-15-24)18-9-8-16-25(17-18)29(27,28)19-10-2-1-3-11-19/h1-5,10-13,18H,6-9,14-17H2,(H,23,26)
InChIKeyJJYOSWKFVLOSRO-UHFFFAOYSA-N
XLogP3.33
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(benzenesulfonyl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide
CID 24686797
(3R)-1-(benzenesulfonyl)-N-(2-phenylphenyl)piperidine-3-carboxamide
CID 1445014
1-(benzenesulfonyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 60550897
1-(benzenesulfonyl)-N-(2-ethylphenyl)piperidine-3-carboxamide
CID 45153730
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 100659269
(3R)-1-(benzenesulfonyl)-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
CID 28550001
(3R)-1-(benzenesulfonyl)-N-(2-ethylsulfanylphenyl)piperidine-3-carboxamide
CID 94624120
(3S)-1-(benzenesulfonyl)-N-(2-propan-2-yloxyphenyl)piperidine-3-carboxamide
CID 39499198
1-(benzenesulfonyl)-N-(2,5-difluorophenyl)piperidine-3-carboxamide
CID 43872856
N-(2-aminophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119422310
1-(4-fluorophenyl)sulfonyl-N-(2-piperidin-1-ylphenyl)piperidine-4-carboxamide
CID 26520187
(3R)-1-(4-fluorophenyl)sulfonyl-N-[2-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 41242824

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide (CID 46430810) is 1-(benzenesulfonyl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide is O=C(Nc1ccccc1N1CCCC1)C1CCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 1-(benzenesulfonyl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide?
The InChIKey is JJYOSWKFVLOSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c26-22(23-20-12-4-5-13-21(20)24-14-6-7-15-24)18-9-8-16-25(17-18)29(27,28)19-10-2-1-3-11-19/h1-5,10-13,18H,6-9,14-17H2,(H,23,26).
What are the key properties of 1-(benzenesulfonyl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide?
1-(benzenesulfonyl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide has a molecular weight of 413.54 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-(2-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 46430810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).