2,3,4-trifluoro-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide

C19H21F3N2O2S — CID 71881748

IUPAC2,3,4-trifluoro-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
SMILESCc1ccc(C(CNS(=O)(=O)c2ccc(F)c(F)c2F)N2CCCC2)cc1
InChIInChI=1S/C19H21F3N2O2S/c1-13-4-6-14(7-5-13)16(24-10-2-3-11-24)12-23-27(25,26)17-9-8-15(20)18(21)19(17)22/h4-9,16,23H,2-3,10-12H2,1H3
InChIKeyDCUNBFRJUOBCRL-UHFFFAOYSA-N
MW398.45 g/mol
LogP3.53
Rot. Bonds6

About 2,3,4-trifluoro-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide

2,3,4-trifluoro-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide (PubChem CID 71881748) has the molecular formula C19H21F3N2O2S and a molecular weight of 398.45 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,4-trifluoro-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
PubChem CID71881748
Molecular FormulaC19H21F3N2O2S
Molecular Weight398.45 g/mol
Exact Mass398.13
IUPAC Name2,3,4-trifluoro-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
SMILESCc1ccc(C(CNS(=O)(=O)c2ccc(F)c(F)c2F)N2CCCC2)cc1
InChIInChI=1S/C19H21F3N2O2S/c1-13-4-6-14(7-5-13)16(24-10-2-3-11-24)12-23-27(25,26)17-9-8-15(20)18(21)19(17)22/h4-9,16,23H,2-3,10-12H2,1H3
InChIKeyDCUNBFRJUOBCRL-UHFFFAOYSA-N
XLogP3.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
The IUPAC name of 2,3,4-trifluoro-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide (CID 71881748) is 2,3,4-trifluoro-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide.
What is the SMILES notation for 2,3,4-trifluoro-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
The canonical SMILES for 2,3,4-trifluoro-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide is Cc1ccc(C(CNS(=O)(=O)c2ccc(F)c(F)c2F)N2CCCC2)cc1.
What is the InChIKey of 2,3,4-trifluoro-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
The InChIKey is DCUNBFRJUOBCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O2S/c1-13-4-6-14(7-5-13)16(24-10-2-3-11-24)12-23-27(25,26)17-9-8-15(20)18(21)19(17)22/h4-9,16,23H,2-3,10-12H2,1H3.
What are the key properties of 2,3,4-trifluoro-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
2,3,4-trifluoro-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide has a molecular weight of 398.45 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide is sourced from PubChem (CID 71881748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).