4-chloro-N-cyclopropyl-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide

C21H22ClF3N2O4S2 — CID 4160741

IUPAC4-chloro-N-cyclopropyl-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(N(C2CC2)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H22ClF3N2O4S2/c22-16-4-8-19(9-5-16)33(30,31)27(17-6-7-17)18-10-12-26(13-11-18)32(28,29)20-3-1-2-15(14-20)21(23,24)25/h1-5,8-9,14,17-18H,6-7,10-13H2
InChIKeyKGPIMJUDZKTXFM-UHFFFAOYSA-N
MW523.00 g/mol
LogP4.37
Rot. Bonds6

About 4-chloro-N-cyclopropyl-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide

4-chloro-N-cyclopropyl-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide (PubChem CID 4160741) has the molecular formula C21H22ClF3N2O4S2 and a molecular weight of 523.00 g/mol. Its IUPAC name is 4-chloro-N-cyclopropyl-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-cyclopropyl-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide
PubChem CID4160741
Molecular FormulaC21H22ClF3N2O4S2
Molecular Weight523.00 g/mol
Exact Mass522.07
IUPAC Name4-chloro-N-cyclopropyl-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(N(C2CC2)S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H22ClF3N2O4S2/c22-16-4-8-19(9-5-16)33(30,31)27(17-6-7-17)18-10-12-26(13-11-18)32(28,29)20-3-1-2-15(14-20)21(23,24)25/h1-5,8-9,14,17-18H,6-7,10-13H2
InChIKeyKGPIMJUDZKTXFM-UHFFFAOYSA-N
XLogP4.37
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.00
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-cyclopropyl-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-cyclopropyl-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide (CID 4160741) is 4-chloro-N-cyclopropyl-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-cyclopropyl-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-cyclopropyl-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(N(C2CC2)S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-chloro-N-cyclopropyl-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide?
The InChIKey is KGPIMJUDZKTXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N2O4S2/c22-16-4-8-19(9-5-16)33(30,31)27(17-6-7-17)18-10-12-26(13-11-18)32(28,29)20-3-1-2-15(14-20)21(23,24)25/h1-5,8-9,14,17-18H,6-7,10-13H2.
What are the key properties of 4-chloro-N-cyclopropyl-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide?
4-chloro-N-cyclopropyl-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide has a molecular weight of 523.00 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-cyclopropyl-N-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 4160741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).