N-[3-(azepan-1-yl)propyl]-1-(benzenesulfonyl)piperidine-3-carboxamide

C21H33N3O3S — CID 133167771

IUPACN-[3-(azepan-1-yl)propyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
SMILESO=C(NCCCN1CCCCCC1)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C21H33N3O3S/c25-21(22-13-9-16-23-14-6-1-2-7-15-23)19-10-8-17-24(18-19)28(26,27)20-11-4-3-5-12-20/h3-5,11-12,19H,1-2,6-10,13-18H2,(H,22,25)
InChIKeyMANCNLBDQLIFIE-UHFFFAOYSA-N
MW407.58 g/mol
LogP2.47
Rot. Bonds7

About N-[3-(azepan-1-yl)propyl]-1-(benzenesulfonyl)piperidine-3-carboxamide

N-[3-(azepan-1-yl)propyl]-1-(benzenesulfonyl)piperidine-3-carboxamide (PubChem CID 133167771) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-1-(benzenesulfonyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
PubChem CID133167771
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC NameN-[3-(azepan-1-yl)propyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
SMILESO=C(NCCCN1CCCCCC1)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C21H33N3O3S/c25-21(22-13-9-16-23-14-6-1-2-7-15-23)19-10-8-17-24(18-19)28(26,27)20-11-4-3-5-12-20/h3-5,11-12,19H,1-2,6-10,13-18H2,(H,22,25)
InChIKeyMANCNLBDQLIFIE-UHFFFAOYSA-N
XLogP2.47
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(4-methylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 124626205
1-(benzenesulfonyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]piperidine-3-carboxamide
CID 133167879
(3S)-1-(benzenesulfonyl)-N-pentylpiperidine-3-carboxamide
CID 38767342
1-(benzenesulfonyl)-N-[3-(2-hydroxyethoxy)propyl]piperidine-3-carboxamide
CID 75451639
(3S)-1-(benzenesulfonyl)-N-(3-cyclopentyloxypropyl)piperidine-3-carboxamide
CID 99622037
1-(benzenesulfonyl)-N-[3-(4-hydroxyphenyl)propyl]piperidine-3-carboxamide
CID 86972828
1-(benzenesulfonyl)-N-(2-piperidin-1-ylethyl)piperidine-4-carboxamide
CID 55723344
(3R)-1-(benzenesulfonyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 38741196
1-(benzenesulfonyl)-N-[3-(4-methylphenyl)propyl]piperidine-3-carboxamide
CID 133167768
1-(benzenesulfonyl)-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 133167065
(3R)-N-(3-pyrrolidin-1-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 94019515
(3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562114

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-1-(benzenesulfonyl)piperidine-3-carboxamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-1-(benzenesulfonyl)piperidine-3-carboxamide (CID 133167771) is N-[3-(azepan-1-yl)propyl]-1-(benzenesulfonyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-1-(benzenesulfonyl)piperidine-3-carboxamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-1-(benzenesulfonyl)piperidine-3-carboxamide is O=C(NCCCN1CCCCCC1)C1CCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-1-(benzenesulfonyl)piperidine-3-carboxamide?
The InChIKey is MANCNLBDQLIFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3S/c25-21(22-13-9-16-23-14-6-1-2-7-15-23)19-10-8-17-24(18-19)28(26,27)20-11-4-3-5-12-20/h3-5,11-12,19H,1-2,6-10,13-18H2,(H,22,25).
What are the key properties of N-[3-(azepan-1-yl)propyl]-1-(benzenesulfonyl)piperidine-3-carboxamide?
N-[3-(azepan-1-yl)propyl]-1-(benzenesulfonyl)piperidine-3-carboxamide has a molecular weight of 407.58 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-1-(benzenesulfonyl)piperidine-3-carboxamide is sourced from PubChem (CID 133167771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).