N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide

C18H18ClF3N2O3S — CID 164862918

IUPACN-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCN1CCC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClF3N2O3S/c1-24-11-10-16(17(24)12-2-4-13(19)5-3-12)23-28(25,26)15-8-6-14(7-9-15)27-18(20,21)22/h2-9,16-17,23H,10-11H2,1H3
InChIKeyWOYOJPQZSWZTIP-UHFFFAOYSA-N
MW434.87 g/mol
LogP3.96
Rot. Bonds5

About N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide

N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 164862918) has the molecular formula C18H18ClF3N2O3S and a molecular weight of 434.87 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID164862918
Molecular FormulaC18H18ClF3N2O3S
Molecular Weight434.87 g/mol
Exact Mass434.07
IUPAC NameN-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCN1CCC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClF3N2O3S/c1-24-11-10-16(17(24)12-2-4-13(19)5-3-12)23-28(25,26)15-8-6-14(7-9-15)27-18(20,21)22/h2-9,16-17,23H,10-11H2,1H3
InChIKeyWOYOJPQZSWZTIP-UHFFFAOYSA-N
XLogP3.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.87
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide (CID 164862918) is N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide is CN1CCC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is WOYOJPQZSWZTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N2O3S/c1-24-11-10-16(17(24)12-2-4-13(19)5-3-12)23-28(25,26)15-8-6-14(7-9-15)27-18(20,21)22/h2-9,16-17,23H,10-11H2,1H3.
What are the key properties of N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 434.87 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 164862918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).