N-[4-(pyrrolidine-1-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide

C18H17F3N2O3S — CID 984696

IUPACN-[4-(pyrrolidine-1-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCC1
InChIInChI=1S/C18H17F3N2O3S/c19-18(20,21)14-4-3-5-16(12-14)27(25,26)22-15-8-6-13(7-9-15)17(24)23-10-1-2-11-23/h3-9,12,22H,1-2,10-11H2
InChIKeyZIUQIVFRJAHCIY-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.74
Rot. Bonds4

About N-[4-(pyrrolidine-1-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide

N-[4-(pyrrolidine-1-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 984696) has the molecular formula C18H17F3N2O3S and a molecular weight of 398.41 g/mol. Its IUPAC name is N-[4-(pyrrolidine-1-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(pyrrolidine-1-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID984696
Molecular FormulaC18H17F3N2O3S
Molecular Weight398.41 g/mol
Exact Mass398.09
IUPAC NameN-[4-(pyrrolidine-1-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCC1
InChIInChI=1S/C18H17F3N2O3S/c19-18(20,21)14-4-3-5-16(12-14)27(25,26)22-15-8-6-13(7-9-15)17(24)23-10-1-2-11-23/h3-9,12,22H,1-2,10-11H2
InChIKeyZIUQIVFRJAHCIY-UHFFFAOYSA-N
XLogP3.74
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(pyrrolidine-1-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-(pyrrolidine-1-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 984696) is N-[4-(pyrrolidine-1-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-(pyrrolidine-1-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-(pyrrolidine-1-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCC1.
What is the InChIKey of N-[4-(pyrrolidine-1-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ZIUQIVFRJAHCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3S/c19-18(20,21)14-4-3-5-16(12-14)27(25,26)22-15-8-6-13(7-9-15)17(24)23-10-1-2-11-23/h3-9,12,22H,1-2,10-11H2.
What are the key properties of N-[4-(pyrrolidine-1-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[4-(pyrrolidine-1-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 398.41 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(pyrrolidine-1-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 984696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).