N-[(4-butoxy-3-methoxyphenyl)methyl]-1-(2-cyanophenyl)sulfonylpiperidine-4-carboxamide

C25H31N3O5S — CID 39970958

IUPACN-[(4-butoxy-3-methoxyphenyl)methyl]-1-(2-cyanophenyl)sulfonylpiperidine-4-carboxamide
SMILESCCCCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1OC
InChIInChI=1S/C25H31N3O5S/c1-3-4-15-33-22-10-9-19(16-23(22)32-2)18-27-25(29)20-11-13-28(14-12-20)34(30,31)24-8-6-5-7-21(24)17-26/h5-10,16,20H,3-4,11-15,18H2,1-2H3,(H,27,29)
InChIKeyNICKBHFKHWLGLO-UHFFFAOYSA-N
MW485.61 g/mol
LogP3.46
Rot. Bonds10

About N-[(4-butoxy-3-methoxyphenyl)methyl]-1-(2-cyanophenyl)sulfonylpiperidine-4-carboxamide

N-[(4-butoxy-3-methoxyphenyl)methyl]-1-(2-cyanophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 39970958) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-[(4-butoxy-3-methoxyphenyl)methyl]-1-(2-cyanophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-butoxy-3-methoxyphenyl)methyl]-1-(2-cyanophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID39970958
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC NameN-[(4-butoxy-3-methoxyphenyl)methyl]-1-(2-cyanophenyl)sulfonylpiperidine-4-carboxamide
SMILESCCCCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1OC
InChIInChI=1S/C25H31N3O5S/c1-3-4-15-33-22-10-9-19(16-23(22)32-2)18-27-25(29)20-11-13-28(14-12-20)34(30,31)24-8-6-5-7-21(24)17-26/h5-10,16,20H,3-4,11-15,18H2,1-2H3,(H,27,29)
InChIKeyNICKBHFKHWLGLO-UHFFFAOYSA-N
XLogP3.46
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-cyanophenyl)sulfonyl-N-[(2-methoxy-4-pyridinyl)methyl]piperidine-4-carboxamide
CID 38092473
1-(2-cyanophenyl)sulfonyl-N-(3,4-dipropoxyphenyl)piperidine-4-carboxamide
CID 26920976
1-butylsulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 113005041
N-[(3,4-dimethoxyphenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 28550794
1-(2-cyanophenyl)sulfonyl-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 26928378
1-N,4-N-bis[(3-methoxy-4-propoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 54777189
1-(2,5-dimethoxyphenyl)sulfonyl-N-pentylpiperidine-4-carboxamide
CID 113005630
1-(2-cyanophenyl)sulfonyl-N-(3-cyclohexyloxypropyl)piperidine-4-carboxamide
CID 24504654
N-[(4-butoxy-3-methoxyphenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 39971204
N-[(4-butoxy-3-methoxyphenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119284599
1-(2-cyanophenyl)sulfonyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 46466984
N-butyl-1-(2,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 113002717

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxy-3-methoxyphenyl)methyl]-1-(2-cyanophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(4-butoxy-3-methoxyphenyl)methyl]-1-(2-cyanophenyl)sulfonylpiperidine-4-carboxamide (CID 39970958) is N-[(4-butoxy-3-methoxyphenyl)methyl]-1-(2-cyanophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(4-butoxy-3-methoxyphenyl)methyl]-1-(2-cyanophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(4-butoxy-3-methoxyphenyl)methyl]-1-(2-cyanophenyl)sulfonylpiperidine-4-carboxamide is CCCCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1OC.
What is the InChIKey of N-[(4-butoxy-3-methoxyphenyl)methyl]-1-(2-cyanophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is NICKBHFKHWLGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-3-4-15-33-22-10-9-19(16-23(22)32-2)18-27-25(29)20-11-13-28(14-12-20)34(30,31)24-8-6-5-7-21(24)17-26/h5-10,16,20H,3-4,11-15,18H2,1-2H3,(H,27,29).
What are the key properties of N-[(4-butoxy-3-methoxyphenyl)methyl]-1-(2-cyanophenyl)sulfonylpiperidine-4-carboxamide?
N-[(4-butoxy-3-methoxyphenyl)methyl]-1-(2-cyanophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxy-3-methoxyphenyl)methyl]-1-(2-cyanophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 39970958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).