N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-dimethylpiperidine-1-carbonyl)benzenesulfonamide

C21H22ClF3N2O3S — CID 3900506

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-dimethylpiperidine-1-carbonyl)benzenesulfonamide
SMILESCC1CC(C)CN(C(=O)c2cccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)C1
InChIInChI=1S/C21H22ClF3N2O3S/c1-13-8-14(2)12-27(11-13)20(28)15-4-3-5-17(9-15)31(29,30)26-19-10-16(21(23,24)25)6-7-18(19)22/h3-7,9-10,13-14,26H,8,11-12H2,1-2H3
InChIKeyFVPJUFUOFHLREV-UHFFFAOYSA-N
MW474.93 g/mol
LogP5.28
Rot. Bonds4

About N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-dimethylpiperidine-1-carbonyl)benzenesulfonamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-dimethylpiperidine-1-carbonyl)benzenesulfonamide (PubChem CID 3900506) has the molecular formula C21H22ClF3N2O3S and a molecular weight of 474.93 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-dimethylpiperidine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-dimethylpiperidine-1-carbonyl)benzenesulfonamide
PubChem CID3900506
Molecular FormulaC21H22ClF3N2O3S
Molecular Weight474.93 g/mol
Exact Mass474.10
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-dimethylpiperidine-1-carbonyl)benzenesulfonamide
SMILESCC1CC(C)CN(C(=O)c2cccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)C1
InChIInChI=1S/C21H22ClF3N2O3S/c1-13-8-14(2)12-27(11-13)20(28)15-4-3-5-17(9-15)31(29,30)26-19-10-16(21(23,24)25)6-7-18(19)22/h3-7,9-10,13-14,26H,8,11-12H2,1-2H3
InChIKeyFVPJUFUOFHLREV-UHFFFAOYSA-N
XLogP5.28
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.93
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-dimethylpiperidine-1-carbonyl)benzenesulfonamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-dimethylpiperidine-1-carbonyl)benzenesulfonamide (CID 3900506) is N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-dimethylpiperidine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-dimethylpiperidine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-dimethylpiperidine-1-carbonyl)benzenesulfonamide is CC1CC(C)CN(C(=O)c2cccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)C1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-dimethylpiperidine-1-carbonyl)benzenesulfonamide?
The InChIKey is FVPJUFUOFHLREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N2O3S/c1-13-8-14(2)12-27(11-13)20(28)15-4-3-5-17(9-15)31(29,30)26-19-10-16(21(23,24)25)6-7-18(19)22/h3-7,9-10,13-14,26H,8,11-12H2,1-2H3.
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-dimethylpiperidine-1-carbonyl)benzenesulfonamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-dimethylpiperidine-1-carbonyl)benzenesulfonamide has a molecular weight of 474.93 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-dimethylpiperidine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 3900506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).