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

C22H22F4N2O5S2 — CID 72544205

IUPACN-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(F)cc1C(=O)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H22F4N2O5S2/c1-34(30,31)20-8-5-15(23)12-19(20)21(29)27-10-9-17(13-27)28(16-6-7-16)35(32,33)18-4-2-3-14(11-18)22(24,25)26/h2-5,8,11-12,16-17H,6-7,9-10,13H2,1H3
InChIKeyQLDINCOHLBIUPI-UHFFFAOYSA-N
MW534.55 g/mol
LogP3.32
Rot. Bonds6

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

N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 72544205) has the molecular formula C22H22F4N2O5S2 and a molecular weight of 534.55 g/mol. Its IUPAC name is N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID72544205
Molecular FormulaC22H22F4N2O5S2
Molecular Weight534.55 g/mol
Exact Mass534.09
IUPAC NameN-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(F)cc1C(=O)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H22F4N2O5S2/c1-34(30,31)20-8-5-15(23)12-19(20)21(29)27-10-9-17(13-27)28(16-6-7-16)35(32,33)18-4-2-3-14(11-18)22(24,25)26/h2-5,8,11-12,16-17H,6-7,9-10,13H2,1H3
InChIKeyQLDINCOHLBIUPI-UHFFFAOYSA-N
XLogP3.32
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.55
LogP ≤ 53.32
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)pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide (CID 72544205) is N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide is CS(=O)(=O)c1ccc(F)cc1C(=O)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is QLDINCOHLBIUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N2O5S2/c1-34(30,31)20-8-5-15(23)12-19(20)21(29)27-10-9-17(13-27)28(16-6-7-16)35(32,33)18-4-2-3-14(11-18)22(24,25)26/h2-5,8,11-12,16-17H,6-7,9-10,13H2,1H3.
What are the key properties of N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide?
N-cyclopropyl-N-[1-(5-fluoro-2-methylsulfonylbenzoyl)pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 534.55 g/mol, XLogP of 3.32, 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)pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 72544205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).