1-(4-tert-butylphenyl)sulfonyl-N-ethyl-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide

C21H31F3N2O3S — CID 47088461

IUPAC1-(4-tert-butylphenyl)sulfonyl-N-ethyl-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide
SMILESCCN(CCC(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H31F3N2O3S/c1-5-25(15-12-21(22,23)24)19(27)16-10-13-26(14-11-16)30(28,29)18-8-6-17(7-9-18)20(2,3)4/h6-9,16H,5,10-15H2,1-4H3
InChIKeyGUWWKTDYAHUKJH-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.19
Rot. Bonds6

About 1-(4-tert-butylphenyl)sulfonyl-N-ethyl-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide

1-(4-tert-butylphenyl)sulfonyl-N-ethyl-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide (PubChem CID 47088461) has the molecular formula C21H31F3N2O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-N-ethyl-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-N-ethyl-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide
PubChem CID47088461
Molecular FormulaC21H31F3N2O3S
Molecular Weight448.55 g/mol
Exact Mass448.20
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-N-ethyl-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide
SMILESCCN(CCC(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H31F3N2O3S/c1-5-25(15-12-21(22,23)24)19(27)16-10-13-26(14-11-16)30(28,29)18-8-6-17(7-9-18)20(2,3)4/h6-9,16H,5,10-15H2,1-4H3
InChIKeyGUWWKTDYAHUKJH-UHFFFAOYSA-N
XLogP4.19
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-N-ethyl-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-N-ethyl-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide (CID 47088461) is 1-(4-tert-butylphenyl)sulfonyl-N-ethyl-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-N-ethyl-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-N-ethyl-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide is CCN(CCC(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-N-ethyl-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide?
The InChIKey is GUWWKTDYAHUKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N2O3S/c1-5-25(15-12-21(22,23)24)19(27)16-10-13-26(14-11-16)30(28,29)18-8-6-17(7-9-18)20(2,3)4/h6-9,16H,5,10-15H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-N-ethyl-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide?
1-(4-tert-butylphenyl)sulfonyl-N-ethyl-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide has a molecular weight of 448.55 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonyl-N-ethyl-N-(3,3,3-trifluoropropyl)piperidine-4-carboxamide is sourced from PubChem (CID 47088461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).