(3-anilinopyrrolidin-1-yl)-[4-(benzenesulfonylmethyl)phenyl]methanone

C24H24N2O3S — CID 56502676

IUPAC(3-anilinopyrrolidin-1-yl)-[4-(benzenesulfonylmethyl)phenyl]methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2ccccc2)cc1)N1CCC(Nc2ccccc2)C1
InChIInChI=1S/C24H24N2O3S/c27-24(26-16-15-22(17-26)25-21-7-3-1-4-8-21)20-13-11-19(12-14-20)18-30(28,29)23-9-5-2-6-10-23/h1-14,22,25H,15-18H2
InChIKeyVQBQOGMKPZGXBI-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.99
Rot. Bonds6

About (3-anilinopyrrolidin-1-yl)-[4-(benzenesulfonylmethyl)phenyl]methanone

(3-anilinopyrrolidin-1-yl)-[4-(benzenesulfonylmethyl)phenyl]methanone (PubChem CID 56502676) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is (3-anilinopyrrolidin-1-yl)-[4-(benzenesulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name(3-anilinopyrrolidin-1-yl)-[4-(benzenesulfonylmethyl)phenyl]methanone
PubChem CID56502676
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name(3-anilinopyrrolidin-1-yl)-[4-(benzenesulfonylmethyl)phenyl]methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2ccccc2)cc1)N1CCC(Nc2ccccc2)C1
InChIInChI=1S/C24H24N2O3S/c27-24(26-16-15-22(17-26)25-21-7-3-1-4-8-21)20-13-11-19(12-14-20)18-30(28,29)23-9-5-2-6-10-23/h1-14,22,25H,15-18H2
InChIKeyVQBQOGMKPZGXBI-UHFFFAOYSA-N
XLogP3.99
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(benzenesulfonylmethyl)phenyl]-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone
CID 55956232
2-[4-[4-(benzenesulfonylmethyl)benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55756331
(3-anilinopyrrolidin-1-yl)-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]methanone
CID 56503943
(3-anilinopyrrolidin-1-yl)-(5-benzyl-2-hydroxyphenyl)methanone
CID 56504216
[4-(benzenesulfonylmethyl)phenyl]-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 53003951
(3-anilinopyrrolidin-1-yl)-cyclopropylmethanone
CID 134813424
[3-(4-fluoroanilino)pyrrolidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone
CID 67023311
benzyl (3R)-3-anilinopyrrolidine-1-carboxylate
CID 171854263
(3R)-3-anilino-N-(4-methylsulfonylphenyl)pyrrolidine-1-carboxamide
CID 95239711
(3-anilinopiperidin-1-yl)-(4-morpholin-4-ylphenyl)methanone
CID 24792021
[3-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119639320
[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-phenylmethanone
CID 25449307

Frequently Asked Questions

What is the IUPAC name of (3-anilinopyrrolidin-1-yl)-[4-(benzenesulfonylmethyl)phenyl]methanone?
The IUPAC name of (3-anilinopyrrolidin-1-yl)-[4-(benzenesulfonylmethyl)phenyl]methanone (CID 56502676) is (3-anilinopyrrolidin-1-yl)-[4-(benzenesulfonylmethyl)phenyl]methanone.
What is the SMILES notation for (3-anilinopyrrolidin-1-yl)-[4-(benzenesulfonylmethyl)phenyl]methanone?
The canonical SMILES for (3-anilinopyrrolidin-1-yl)-[4-(benzenesulfonylmethyl)phenyl]methanone is O=C(c1ccc(CS(=O)(=O)c2ccccc2)cc1)N1CCC(Nc2ccccc2)C1.
What is the InChIKey of (3-anilinopyrrolidin-1-yl)-[4-(benzenesulfonylmethyl)phenyl]methanone?
The InChIKey is VQBQOGMKPZGXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c27-24(26-16-15-22(17-26)25-21-7-3-1-4-8-21)20-13-11-19(12-14-20)18-30(28,29)23-9-5-2-6-10-23/h1-14,22,25H,15-18H2.
What are the key properties of (3-anilinopyrrolidin-1-yl)-[4-(benzenesulfonylmethyl)phenyl]methanone?
(3-anilinopyrrolidin-1-yl)-[4-(benzenesulfonylmethyl)phenyl]methanone has a molecular weight of 420.53 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-anilinopyrrolidin-1-yl)-[4-(benzenesulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 56502676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).