N-(4-tert-butylphenyl)-4-methylsulfonylpiperidine-1-carboxamide

C17H26N2O3S — CID 71805740

IUPACN-(4-tert-butylphenyl)-4-methylsulfonylpiperidine-1-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C17H26N2O3S/c1-17(2,3)13-5-7-14(8-6-13)18-16(20)19-11-9-15(10-12-19)23(4,21)22/h5-8,15H,9-12H2,1-4H3,(H,18,20)
InChIKeyQSRVQYHBLHBMPI-UHFFFAOYSA-N
MW338.47 g/mol
LogP3.03
Rot. Bonds2

About N-(4-tert-butylphenyl)-4-methylsulfonylpiperidine-1-carboxamide

N-(4-tert-butylphenyl)-4-methylsulfonylpiperidine-1-carboxamide (PubChem CID 71805740) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-methylsulfonylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-4-methylsulfonylpiperidine-1-carboxamide
PubChem CID71805740
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC NameN-(4-tert-butylphenyl)-4-methylsulfonylpiperidine-1-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C17H26N2O3S/c1-17(2,3)13-5-7-14(8-6-13)18-16(20)19-11-9-15(10-12-19)23(4,21)22/h5-8,15H,9-12H2,1-4H3,(H,18,20)
InChIKeyQSRVQYHBLHBMPI-UHFFFAOYSA-N
XLogP3.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-methylsulfonylpiperidine-1-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-4-methylsulfonylpiperidine-1-carboxamide (CID 71805740) is N-(4-tert-butylphenyl)-4-methylsulfonylpiperidine-1-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-4-methylsulfonylpiperidine-1-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-4-methylsulfonylpiperidine-1-carboxamide is CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-4-methylsulfonylpiperidine-1-carboxamide?
The InChIKey is QSRVQYHBLHBMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-17(2,3)13-5-7-14(8-6-13)18-16(20)19-11-9-15(10-12-19)23(4,21)22/h5-8,15H,9-12H2,1-4H3,(H,18,20).
What are the key properties of N-(4-tert-butylphenyl)-4-methylsulfonylpiperidine-1-carboxamide?
N-(4-tert-butylphenyl)-4-methylsulfonylpiperidine-1-carboxamide has a molecular weight of 338.47 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-4-methylsulfonylpiperidine-1-carboxamide is sourced from PubChem (CID 71805740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).