N-[3-(4-chlorophenyl)-1-(3-methylbutyl)pyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide

C22H26ClF3N2O3S — CID 164862866

IUPACN-[3-(4-chlorophenyl)-1-(3-methylbutyl)pyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCC(C)CCN1CCC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H26ClF3N2O3S/c1-16(2)11-13-28-14-12-21(15-28,17-3-5-18(23)6-4-17)27-32(29,30)20-9-7-19(8-10-20)31-22(24,25)26/h3-10,16,27H,11-15H2,1-2H3
InChIKeyWRFODBOXUPSCSV-UHFFFAOYSA-N
MW490.98 g/mol
LogP5.16
Rot. Bonds8

About N-[3-(4-chlorophenyl)-1-(3-methylbutyl)pyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide

N-[3-(4-chlorophenyl)-1-(3-methylbutyl)pyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 164862866) has the molecular formula C22H26ClF3N2O3S and a molecular weight of 490.98 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-1-(3-methylbutyl)pyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-1-(3-methylbutyl)pyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID164862866
Molecular FormulaC22H26ClF3N2O3S
Molecular Weight490.98 g/mol
Exact Mass490.13
IUPAC NameN-[3-(4-chlorophenyl)-1-(3-methylbutyl)pyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCC(C)CCN1CCC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H26ClF3N2O3S/c1-16(2)11-13-28-14-12-21(15-28,17-3-5-18(23)6-4-17)27-32(29,30)20-9-7-19(8-10-20)31-22(24,25)26/h3-10,16,27H,11-15H2,1-2H3
InChIKeyWRFODBOXUPSCSV-UHFFFAOYSA-N
XLogP5.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.98
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-(4-chlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate
CID 164862726
N-[1-(3-chlorophenyl)cyclopentyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862821
N-(3-piperidin-1-ylpropyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 8824051
4-chloro-N-[1-(3-methylbutyl)piperidin-4-yl]benzenesulfonamide
CID 60605262
N-(6-methylheptan-2-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154344
N-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862097
N-[1-(hydroxymethyl)cyclopropyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 115902946
N-[1-(4-fluorophenyl)cyclopropyl]-4-propan-2-yloxybenzenesulfonamide
CID 110446596
N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862918
1-[4-(3-methylbutyl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 55746191
N-[2-methyl-3-(methylamino)propyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 115302773
4-chloro-N-(4-methylpentyl)benzenesulfonamide
CID 3318500

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-1-(3-methylbutyl)pyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[3-(4-chlorophenyl)-1-(3-methylbutyl)pyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide (CID 164862866) is N-[3-(4-chlorophenyl)-1-(3-methylbutyl)pyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)-1-(3-methylbutyl)pyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[3-(4-chlorophenyl)-1-(3-methylbutyl)pyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide is CC(C)CCN1CCC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)(c2ccc(Cl)cc2)C1.
What is the InChIKey of N-[3-(4-chlorophenyl)-1-(3-methylbutyl)pyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is WRFODBOXUPSCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF3N2O3S/c1-16(2)11-13-28-14-12-21(15-28,17-3-5-18(23)6-4-17)27-32(29,30)20-9-7-19(8-10-20)31-22(24,25)26/h3-10,16,27H,11-15H2,1-2H3.
What are the key properties of N-[3-(4-chlorophenyl)-1-(3-methylbutyl)pyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[3-(4-chlorophenyl)-1-(3-methylbutyl)pyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 490.98 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-1-(3-methylbutyl)pyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 164862866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).