4-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide

C14H16ClF3N2O3S — CID 18141516

IUPAC4-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H16ClF3N2O3S/c15-12-5-4-10(9-11(12)14(16,17)18)24(22,23)19-6-2-8-20-7-1-3-13(20)21/h4-5,9,19H,1-3,6-8H2
InChIKeyLMHIGOVNRHZBIY-UHFFFAOYSA-N
MW384.81 g/mol
LogP2.65
Rot. Bonds6

About 4-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 18141516) has the molecular formula C14H16ClF3N2O3S and a molecular weight of 384.81 g/mol. Its IUPAC name is 4-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID18141516
Molecular FormulaC14H16ClF3N2O3S
Molecular Weight384.81 g/mol
Exact Mass384.05
IUPAC Name4-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H16ClF3N2O3S/c15-12-5-4-10(9-11(12)14(16,17)18)24(22,23)19-6-2-8-20-7-1-3-13(20)21/h4-5,9,19H,1-3,6-8H2
InChIKeyLMHIGOVNRHZBIY-UHFFFAOYSA-N
XLogP2.65
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.81
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide (CID 18141516) is 4-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide is O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LMHIGOVNRHZBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N2O3S/c15-12-5-4-10(9-11(12)14(16,17)18)24(22,23)19-6-2-8-20-7-1-3-13(20)21/h4-5,9,19H,1-3,6-8H2.
What are the key properties of 4-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 384.81 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 18141516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).