N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide

C26H36N4O3S — CID 55749704

IUPACN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(N4CCCCCC4)nc3)CC2)cc1C
InChIInChI=1S/C26H36N4O3S/c1-20-7-9-24(17-21(20)2)34(32,33)30-15-11-23(12-16-30)26(31)28-19-22-8-10-25(27-18-22)29-13-5-3-4-6-14-29/h7-10,17-18,23H,3-6,11-16,19H2,1-2H3,(H,28,31)
InChIKeyIACGYRMIJHMDOL-UHFFFAOYSA-N
MW484.67 g/mol
LogP3.80
Rot. Bonds6

About N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide

N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 55749704) has the molecular formula C26H36N4O3S and a molecular weight of 484.67 g/mol. Its IUPAC name is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID55749704
Molecular FormulaC26H36N4O3S
Molecular Weight484.67 g/mol
Exact Mass484.25
IUPAC NameN-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(N4CCCCCC4)nc3)CC2)cc1C
InChIInChI=1S/C26H36N4O3S/c1-20-7-9-24(17-21(20)2)34(32,33)30-15-11-23(12-16-30)26(31)28-19-22-8-10-25(27-18-22)29-13-5-3-4-6-14-29/h7-10,17-18,23H,3-6,11-16,19H2,1-2H3,(H,28,31)
InChIKeyIACGYRMIJHMDOL-UHFFFAOYSA-N
XLogP3.80
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.67
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-cyanophenyl)sulfonylpiperidine-4-carboxamide
CID 55847105
N-[(4-methylphenyl)methyl]-1-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperidine-4-carboxamide
CID 133356293
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 46422068
1-(3,4-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 38294416
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperidine-3-carboxamide
CID 38529319
N-[(6-chloro-3-pyridinyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 60532408
1-(3,4-dimethylphenyl)sulfonyl-N-[[3-(methylcarbamoyl)phenyl]methyl]piperidine-4-carboxamide
CID 32870346
1-(3,4-dimethylphenyl)sulfonyl-N-(2-methylpropyl)piperidine-4-carboxamide
CID 26695745
N-butyl-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26590850
N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]oxane-4-carboxamide
CID 38528657
N-[(4-fluorophenyl)methyl]-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 28549809
N-[(2,4-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 55577918

Frequently Asked Questions

What is the IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide (CID 55749704) is N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(N4CCCCCC4)nc3)CC2)cc1C.
What is the InChIKey of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is IACGYRMIJHMDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3S/c1-20-7-9-24(17-21(20)2)34(32,33)30-15-11-23(12-16-30)26(31)28-19-22-8-10-25(27-18-22)29-13-5-3-4-6-14-29/h7-10,17-18,23H,3-6,11-16,19H2,1-2H3,(H,28,31).
What are the key properties of N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide?
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 484.67 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 55749704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).