N-(2-benzylbutyl)-1-methylsulfonylpiperidine-3-carboxamide

C18H28N2O3S — CID 50947150

IUPACN-(2-benzylbutyl)-1-methylsulfonylpiperidine-3-carboxamide
SMILESCCC(CNC(=O)C1CCCN(S(C)(=O)=O)C1)Cc1ccccc1
InChIInChI=1S/C18H28N2O3S/c1-3-15(12-16-8-5-4-6-9-16)13-19-18(21)17-10-7-11-20(14-17)24(2,22)23/h4-6,8-9,15,17H,3,7,10-14H2,1-2H3,(H,19,21)
InChIKeyPTMFVDAPVKXUID-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.04
Rot. Bonds7

About N-(2-benzylbutyl)-1-methylsulfonylpiperidine-3-carboxamide

N-(2-benzylbutyl)-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 50947150) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is N-(2-benzylbutyl)-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-benzylbutyl)-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID50947150
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC NameN-(2-benzylbutyl)-1-methylsulfonylpiperidine-3-carboxamide
SMILESCCC(CNC(=O)C1CCCN(S(C)(=O)=O)C1)Cc1ccccc1
InChIInChI=1S/C18H28N2O3S/c1-3-15(12-16-8-5-4-6-9-16)13-19-18(21)17-10-7-11-20(14-17)24(2,22)23/h4-6,8-9,15,17H,3,7,10-14H2,1-2H3,(H,19,21)
InChIKeyPTMFVDAPVKXUID-UHFFFAOYSA-N
XLogP2.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-2-benzylbutyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 95554605
2-methyl-3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]propanoic acid
CID 55105113
N-[(2R)-2-hydroxypropyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 83031962
(3R)-N-(2-methyl-1-phenylpropan-2-yl)-1-methylsulfonylpiperidine-3-carboxamide
CID 95875444
N-(2,2-diphenylpropyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 42939129
2-benzyl-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid
CID 119233765
N-(2-cyclopropyl-2-hydroxyethyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 55171583
N-[2-(diethylamino)-3-phenylpropyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 46413986
N-(1-benzylpiperidin-4-yl)-1-methylsulfonylpiperidine-3-carboxamide
CID 55556316
N-[(4-methylphenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 3242642
(3S)-1-methylsulfonyl-N-[(1R)-1-phenylethyl]piperidine-3-carboxamide
CID 7319798
N-(2-benzylbutyl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43929797

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylbutyl)-1-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(2-benzylbutyl)-1-methylsulfonylpiperidine-3-carboxamide (CID 50947150) is N-(2-benzylbutyl)-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(2-benzylbutyl)-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(2-benzylbutyl)-1-methylsulfonylpiperidine-3-carboxamide is CCC(CNC(=O)C1CCCN(S(C)(=O)=O)C1)Cc1ccccc1.
What is the InChIKey of N-(2-benzylbutyl)-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is PTMFVDAPVKXUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-3-15(12-16-8-5-4-6-9-16)13-19-18(21)17-10-7-11-20(14-17)24(2,22)23/h4-6,8-9,15,17H,3,7,10-14H2,1-2H3,(H,19,21).
What are the key properties of N-(2-benzylbutyl)-1-methylsulfonylpiperidine-3-carboxamide?
N-(2-benzylbutyl)-1-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 352.50 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylbutyl)-1-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 50947150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).