1-(4-tert-butylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide

C24H31FN2O3S — CID 53011256

IUPAC1-(4-tert-butylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCC1(C(=O)NCc2cccc(F)c2)CCCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C24H31FN2O3S/c1-23(2,3)19-9-11-21(12-10-19)31(29,30)27-14-6-13-24(4,17-27)22(28)26-16-18-7-5-8-20(25)15-18/h5,7-12,15H,6,13-14,16-17H2,1-4H3,(H,26,28)
InChIKeySBCQLRLUNUASJO-UHFFFAOYSA-N
MW446.59 g/mol
LogP4.23
Rot. Bonds5

About 1-(4-tert-butylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide

1-(4-tert-butylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide (PubChem CID 53011256) has the molecular formula C24H31FN2O3S and a molecular weight of 446.59 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
PubChem CID53011256
Molecular FormulaC24H31FN2O3S
Molecular Weight446.59 g/mol
Exact Mass446.20
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide
SMILESCC1(C(=O)NCc2cccc(F)c2)CCCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C24H31FN2O3S/c1-23(2,3)19-9-11-21(12-10-19)31(29,30)27-14-6-13-24(4,17-27)22(28)26-16-18-7-5-8-20(25)15-18/h5,7-12,15H,6,13-14,16-17H2,1-4H3,(H,26,28)
InChIKeySBCQLRLUNUASJO-UHFFFAOYSA-N
XLogP4.23
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide (CID 53011256) is 1-(4-tert-butylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide is CC1(C(=O)NCc2cccc(F)c2)CCCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
The InChIKey is SBCQLRLUNUASJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O3S/c1-23(2,3)19-9-11-21(12-10-19)31(29,30)27-14-6-13-24(4,17-27)22(28)26-16-18-7-5-8-20(25)15-18/h5,7-12,15H,6,13-14,16-17H2,1-4H3,(H,26,28).
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide?
1-(4-tert-butylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide has a molecular weight of 446.59 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonyl-N-[(3-fluorophenyl)methyl]-3-methylpiperidine-3-carboxamide is sourced from PubChem (CID 53011256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).