N-tert-butyl-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

C17H22ClF3N2O3S — CID 4848895

IUPACN-tert-butyl-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESCC(C)(C)NC(=O)C1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C17H22ClF3N2O3S/c1-16(2,3)22-15(24)11-6-8-23(9-7-11)27(25,26)14-10-12(17(19,20)21)4-5-13(14)18/h4-5,10-11H,6-9H2,1-3H3,(H,22,24)
InChIKeyZGGUYRHEBVKERD-UHFFFAOYSA-N
MW426.89 g/mol
LogP3.67
Rot. Bonds3

About N-tert-butyl-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide

N-tert-butyl-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 4848895) has the molecular formula C17H22ClF3N2O3S and a molecular weight of 426.89 g/mol. Its IUPAC name is N-tert-butyl-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID4848895
Molecular FormulaC17H22ClF3N2O3S
Molecular Weight426.89 g/mol
Exact Mass426.10
IUPAC NameN-tert-butyl-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
SMILESCC(C)(C)NC(=O)C1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C17H22ClF3N2O3S/c1-16(2,3)22-15(24)11-6-8-23(9-7-11)27(25,26)14-10-12(17(19,20)21)4-5-13(14)18/h4-5,10-11H,6-9H2,1-3H3,(H,22,24)
InChIKeyZGGUYRHEBVKERD-UHFFFAOYSA-N
XLogP3.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.89
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 4965136
1-(2,5-dichlorophenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 1303925
(3R)-N-tert-butyl-1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide
CID 126396308
1-[1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977513
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-methylpiperazine chloride
CID 53351945
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylazetidin-3-ol
CID 63105321
[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-piperidin-1-ylmethanone
CID 24622280
(3R)-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962428
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-N-(cyclopropylmethyl)piperidin-4-amine
CID 119987431
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-4-cyclohexa-2,5-dien-1-ylpiperidine
CID 174517761
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 2200897
(2R)-2-amino-1-[4-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 119265739

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-tert-butyl-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide (CID 4848895) is N-tert-butyl-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-tert-butyl-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-tert-butyl-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide is CC(C)(C)NC(=O)C1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of N-tert-butyl-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is ZGGUYRHEBVKERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClF3N2O3S/c1-16(2,3)22-15(24)11-6-8-23(9-7-11)27(25,26)14-10-12(17(19,20)21)4-5-13(14)18/h4-5,10-11H,6-9H2,1-3H3,(H,22,24).
What are the key properties of N-tert-butyl-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide?
N-tert-butyl-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 426.89 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 4848895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).