N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(4-cyanophenyl)sulfonyl-N-methylpiperidine-4-carboxamide

C27H31N3O4S — CID 55414324

IUPACN-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(4-cyanophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
SMILESCCCCc1oc2ccccc2c1CN(C)C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C27H31N3O4S/c1-3-4-8-26-24(23-7-5-6-9-25(23)34-26)19-29(2)27(31)21-14-16-30(17-15-21)35(32,33)22-12-10-20(18-28)11-13-22/h5-7,9-13,21H,3-4,8,14-17,19H2,1-2H3
InChIKeyORYCLVMVEYXBAW-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.71
Rot. Bonds8

About N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(4-cyanophenyl)sulfonyl-N-methylpiperidine-4-carboxamide

N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(4-cyanophenyl)sulfonyl-N-methylpiperidine-4-carboxamide (PubChem CID 55414324) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(4-cyanophenyl)sulfonyl-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(4-cyanophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
PubChem CID55414324
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC NameN-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(4-cyanophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
SMILESCCCCc1oc2ccccc2c1CN(C)C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1
InChIInChI=1S/C27H31N3O4S/c1-3-4-8-26-24(23-7-5-6-9-25(23)34-26)19-29(2)27(31)21-14-16-30(17-15-21)35(32,33)22-12-10-20(18-28)11-13-22/h5-7,9-13,21H,3-4,8,14-17,19H2,1-2H3
InChIKeyORYCLVMVEYXBAW-UHFFFAOYSA-N
XLogP4.71
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(cyclopropanecarbonyl)-N-methylpiperidine-4-carboxamide
CID 51202160
N-[(2-butyl-1-benzofuran-3-yl)methyl]-N-methyloxane-4-carboxamide
CID 78808889
N-butan-2-yl-1-(4-cyanophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 134006146
1-(4-cyanophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]-N-propylpiperidine-4-carboxamide
CID 86892187
N-[(2-chlorophenyl)methyl]-1-(4-chlorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 27773929
N-[(2-chlorophenyl)methyl]-1-(4-ethoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 31288395
N-butyl-1-(4-chlorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 78798151
N-[(2-butyl-1-benzofuran-3-yl)methyl]-N-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 31441418
1-(4-cyanophenyl)sulfonyl-N-(3,5-dimethylphenyl)-N-ethylpiperidine-4-carboxamide
CID 55593378
4-N-[(2-butyl-1-benzofuran-3-yl)methyl]-4-N-methylbenzene-1,4-dicarboxamide
CID 60594549
1-(1,3-benzodioxol-5-ylsulfonyl)-N-butyl-N-methylpiperidine-4-carboxamide
CID 113005716
1-(4-chlorophenyl)sulfonyl-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylpiperidine-4-carboxamide
CID 19449985

Frequently Asked Questions

What is the IUPAC name of N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(4-cyanophenyl)sulfonyl-N-methylpiperidine-4-carboxamide?
The IUPAC name of N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(4-cyanophenyl)sulfonyl-N-methylpiperidine-4-carboxamide (CID 55414324) is N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(4-cyanophenyl)sulfonyl-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(4-cyanophenyl)sulfonyl-N-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(4-cyanophenyl)sulfonyl-N-methylpiperidine-4-carboxamide is CCCCc1oc2ccccc2c1CN(C)C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1.
What is the InChIKey of N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(4-cyanophenyl)sulfonyl-N-methylpiperidine-4-carboxamide?
The InChIKey is ORYCLVMVEYXBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-3-4-8-26-24(23-7-5-6-9-25(23)34-26)19-29(2)27(31)21-14-16-30(17-15-21)35(32,33)22-12-10-20(18-28)11-13-22/h5-7,9-13,21H,3-4,8,14-17,19H2,1-2H3.
What are the key properties of N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(4-cyanophenyl)sulfonyl-N-methylpiperidine-4-carboxamide?
N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(4-cyanophenyl)sulfonyl-N-methylpiperidine-4-carboxamide has a molecular weight of 493.63 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(4-cyanophenyl)sulfonyl-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 55414324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).