3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide

C25H25FN2O5S — CID 46510365

IUPAC3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide
SMILESCOc1ccc(C2CCCN2C(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)c(OC)c1
InChIInChI=1S/C25H25FN2O5S/c1-32-20-12-13-22(24(16-20)33-2)23-7-4-14-28(23)25(29)17-5-3-6-21(15-17)34(30,31)27-19-10-8-18(26)9-11-19/h3,5-6,8-13,15-16,23,27H,4,7,14H2,1-2H3
InChIKeyCENVVLBDBWJXSR-UHFFFAOYSA-N
MW484.55 g/mol
LogP4.62
Rot. Bonds7

About 3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide

3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide (PubChem CID 46510365) has the molecular formula C25H25FN2O5S and a molecular weight of 484.55 g/mol. Its IUPAC name is 3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide
PubChem CID46510365
Molecular FormulaC25H25FN2O5S
Molecular Weight484.55 g/mol
Exact Mass484.15
IUPAC Name3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide
SMILESCOc1ccc(C2CCCN2C(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)c(OC)c1
InChIInChI=1S/C25H25FN2O5S/c1-32-20-12-13-22(24(16-20)33-2)23-7-4-14-28(23)25(29)17-5-3-6-21(15-17)34(30,31)27-19-10-8-18(26)9-11-19/h3,5-6,8-13,15-16,23,27H,4,7,14H2,1-2H3
InChIKeyCENVVLBDBWJXSR-UHFFFAOYSA-N
XLogP4.62
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 46637078
N-[3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-3-fluoro-4-methylbenzenesulfonamide
CID 46510472
3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 27034304
N-[3-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 25374945
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 43033960
3-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 46421177
3-[(2S)-2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 26666637
[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 41219131
(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636697
N-cyclopropyl-5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2-methoxybenzenesulfonamide
CID 42045896
3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 40854673
4-chloro-3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 55441059

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide?
The IUPAC name of 3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide (CID 46510365) is 3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide.
What is the SMILES notation for 3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide?
The canonical SMILES for 3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide is COc1ccc(C2CCCN2C(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)c(OC)c1.
What is the InChIKey of 3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide?
The InChIKey is CENVVLBDBWJXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O5S/c1-32-20-12-13-22(24(16-20)33-2)23-7-4-14-28(23)25(29)17-5-3-6-21(15-17)34(30,31)27-19-10-8-18(26)9-11-19/h3,5-6,8-13,15-16,23,27H,4,7,14H2,1-2H3.
What are the key properties of 3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide?
3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide has a molecular weight of 484.55 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide is sourced from PubChem (CID 46510365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).