N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

C18H28N2O3S — CID 2954118

IUPACN-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCC(C)C)C2)cc1
InChIInChI=1S/C18H28N2O3S/c1-14(2)10-11-19-18(21)16-5-4-12-20(13-16)24(22,23)17-8-6-15(3)7-9-17/h6-9,14,16H,4-5,10-13H2,1-3H3,(H,19,21)
InChIKeyTVGDZIJOLLIBPX-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.56
Rot. Bonds6

About N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 2954118) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID2954118
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC NameN-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCC(C)C)C2)cc1
InChIInChI=1S/C18H28N2O3S/c1-14(2)10-11-19-18(21)16-5-4-12-20(13-16)24(22,23)17-8-6-15(3)7-9-17/h6-9,14,16H,4-5,10-13H2,1-3H3,(H,19,21)
InChIKeyTVGDZIJOLLIBPX-UHFFFAOYSA-N
XLogP2.56
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 2954118) is N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCC(C)C)C2)cc1.
What is the InChIKey of N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is TVGDZIJOLLIBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-14(2)10-11-19-18(21)16-5-4-12-20(13-16)24(22,23)17-8-6-15(3)7-9-17/h6-9,14,16H,4-5,10-13H2,1-3H3,(H,19,21).
What are the key properties of N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 352.50 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 2954118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).