N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide

C23H24F4N2O5S2 — CID 23642165

IUPACN-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(F)cc1C(=O)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H24F4N2O5S2/c1-35(31,32)21-8-5-16(24)14-20(21)22(30)28-11-9-18(10-12-28)29(17-6-7-17)36(33,34)19-4-2-3-15(13-19)23(25,26)27/h2-5,8,13-14,17-18H,6-7,9-12H2,1H3
InChIKeyYVSHQGAIDXNKCO-UHFFFAOYSA-N
MW548.58 g/mol
LogP3.71
Rot. Bonds6

About N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide

N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 23642165) has the molecular formula C23H24F4N2O5S2 and a molecular weight of 548.58 g/mol. Its IUPAC name is N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID23642165
Molecular FormulaC23H24F4N2O5S2
Molecular Weight548.58 g/mol
Exact Mass548.11
IUPAC NameN-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(F)cc1C(=O)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H24F4N2O5S2/c1-35(31,32)21-8-5-16(24)14-20(21)22(30)28-11-9-18(10-12-28)29(17-6-7-17)36(33,34)19-4-2-3-15(13-19)23(25,26)27/h2-5,8,13-14,17-18H,6-7,9-12H2,1H3
InChIKeyYVSHQGAIDXNKCO-UHFFFAOYSA-N
XLogP3.71
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.58
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide (CID 23642165) is N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide is CS(=O)(=O)c1ccc(F)cc1C(=O)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is YVSHQGAIDXNKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N2O5S2/c1-35(31,32)21-8-5-16(24)14-20(21)22(30)28-11-9-18(10-12-28)29(17-6-7-17)36(33,34)19-4-2-3-15(13-19)23(25,26)27/h2-5,8,13-14,17-18H,6-7,9-12H2,1H3.
What are the key properties of N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 548.58 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 23642165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).