N-ethyl-3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-N-phenylbenzenesulfonamide

C25H25FN2O3S — CID 55530086

IUPACN-ethyl-3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCCC2c2ccc(F)cc2)c1
InChIInChI=1S/C25H25FN2O3S/c1-2-28(22-9-4-3-5-10-22)32(30,31)23-11-6-8-20(18-23)25(29)27-17-7-12-24(27)19-13-15-21(26)16-14-19/h3-6,8-11,13-16,18,24H,2,7,12,17H2,1H3
InChIKeyVKFIPXYVZLJRGY-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.02
Rot. Bonds6

About N-ethyl-3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-N-phenylbenzenesulfonamide

N-ethyl-3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-N-phenylbenzenesulfonamide (PubChem CID 55530086) has the molecular formula C25H25FN2O3S and a molecular weight of 452.55 g/mol. Its IUPAC name is N-ethyl-3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-N-phenylbenzenesulfonamide
PubChem CID55530086
Molecular FormulaC25H25FN2O3S
Molecular Weight452.55 g/mol
Exact Mass452.16
IUPAC NameN-ethyl-3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCCC2c2ccc(F)cc2)c1
InChIInChI=1S/C25H25FN2O3S/c1-2-28(22-9-4-3-5-10-22)32(30,31)23-11-6-8-20(18-23)25(29)27-17-7-12-24(27)19-13-15-21(26)16-14-19/h3-6,8-11,13-16,18,24H,2,7,12,17H2,1H3
InChIKeyVKFIPXYVZLJRGY-UHFFFAOYSA-N
XLogP5.02
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide
CID 51559618
(3-fluorophenyl)-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 50747006
N-ethyl-3-(3-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide
CID 119577414
N-methyl-N-phenyl-3-[(2S)-2-pyridin-3-ylpyrrolidine-1-carbonyl]benzenesulfonamide
CID 34477512
N-ethyl-3-(3-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride
CID 119577413
3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide
CID 24818212
N-ethyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 55330190
N,N-diethyl-2-methyl-5-(2-phenylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 55495250
3-(2-phenylpyrrolidine-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide
CID 51325401
N-ethyl-4-[(2S)-2-(4-fluorophenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 32626765
3-[ethyl(phenyl)sulfamoyl]-N-piperidin-3-ylbenzamide
CID 119425491
N-methyl-N-phenyl-3-(2-thiophen-2-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 42907938

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-N-phenylbenzenesulfonamide?
The IUPAC name of N-ethyl-3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-N-phenylbenzenesulfonamide (CID 55530086) is N-ethyl-3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-ethyl-3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-N-phenylbenzenesulfonamide?
The canonical SMILES for N-ethyl-3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-N-phenylbenzenesulfonamide is CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCCC2c2ccc(F)cc2)c1.
What is the InChIKey of N-ethyl-3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-N-phenylbenzenesulfonamide?
The InChIKey is VKFIPXYVZLJRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O3S/c1-2-28(22-9-4-3-5-10-22)32(30,31)23-11-6-8-20(18-23)25(29)27-17-7-12-24(27)19-13-15-21(26)16-14-19/h3-6,8-11,13-16,18,24H,2,7,12,17H2,1H3.
What are the key properties of N-ethyl-3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-N-phenylbenzenesulfonamide?
N-ethyl-3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-N-phenylbenzenesulfonamide has a molecular weight of 452.55 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 55530086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).