5-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

C17H16BrNO3S — CID 78141036

IUPAC5-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)CCC2c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H16BrNO3S/c1-12-2-8-15(9-3-12)23(21,22)19-16(10-11-17(19)20)13-4-6-14(18)7-5-13/h2-9,16H,10-11H2,1H3
InChIKeyRTUQDNOUTWPKJA-UHFFFAOYSA-N
MW394.29 g/mol
LogP3.81
Rot. Bonds3

About 5-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

5-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (PubChem CID 78141036) has the molecular formula C17H16BrNO3S and a molecular weight of 394.29 g/mol. Its IUPAC name is 5-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
PubChem CID78141036
Molecular FormulaC17H16BrNO3S
Molecular Weight394.29 g/mol
Exact Mass393.00
IUPAC Name5-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)CCC2c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H16BrNO3S/c1-12-2-8-15(9-3-12)23(21,22)19-16(10-11-17(19)20)13-4-6-14(18)7-5-13/h2-9,16H,10-11H2,1H3
InChIKeyRTUQDNOUTWPKJA-UHFFFAOYSA-N
XLogP3.81
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 78141035
(2R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 7360494
5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 135051669
2,4-bis(4-bromophenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 164682679
(3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 102078400
ethyl (2E)-2-[4-(4-bromophenyl)-1-(4-methylphenyl)sulfonylazetidin-2-ylidene]acetate
CID 101269457
(2R)-N-cyclopropyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 27260603
(3S)-5-(3-bromophenyl)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 98257278
(2R)-N-methyl-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxamide
CID 93059318
(5R)-1-(4-methylphenyl)sulfonyl-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 1093273
(5S)-1-(4-methylphenyl)sulfonyl-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 1093274
imino-[2-[1-(4-methylphenyl)sulfonyl-5-oxopyrrolidin-2-yl]-2-oxoethylidene]azanium
CID 44826218

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The IUPAC name of 5-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (CID 78141036) is 5-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.
What is the SMILES notation for 5-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The canonical SMILES for 5-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is Cc1ccc(S(=O)(=O)N2C(=O)CCC2c2ccc(Br)cc2)cc1.
What is the InChIKey of 5-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The InChIKey is RTUQDNOUTWPKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3S/c1-12-2-8-15(9-3-12)23(21,22)19-16(10-11-17(19)20)13-4-6-14(18)7-5-13/h2-9,16H,10-11H2,1H3.
What are the key properties of 5-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
5-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one has a molecular weight of 394.29 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is sourced from PubChem (CID 78141036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).