3-(4-bromophenyl)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole

C24H22BrNO3S — CID 101493505

IUPAC3-(4-bromophenyl)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole
SMILESCOc1ccc(C2=CC(c3ccc(Br)cc3)CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H22BrNO3S/c1-17-3-13-23(14-4-17)30(27,28)26-16-20(18-5-9-21(25)10-6-18)15-24(26)19-7-11-22(29-2)12-8-19/h3-15,20H,16H2,1-2H3
InChIKeyMKGPVYDLLQOYGY-UHFFFAOYSA-N
MW484.42 g/mol
LogP5.60
Rot. Bonds5

About 3-(4-bromophenyl)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole

3-(4-bromophenyl)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole (PubChem CID 101493505) has the molecular formula C24H22BrNO3S and a molecular weight of 484.42 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole
PubChem CID101493505
Molecular FormulaC24H22BrNO3S
Molecular Weight484.42 g/mol
Exact Mass483.05
IUPAC Name3-(4-bromophenyl)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole
SMILESCOc1ccc(C2=CC(c3ccc(Br)cc3)CN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H22BrNO3S/c1-17-3-13-23(14-4-17)30(27,28)26-16-20(18-5-9-21(25)10-6-18)15-24(26)19-7-11-22(29-2)12-8-19/h3-15,20H,16H2,1-2H3
InChIKeyMKGPVYDLLQOYGY-UHFFFAOYSA-N
XLogP5.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.42
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole
CID 101493504
(3S)-7-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydroazepine
CID 155934500
(2R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 7360494
(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine
CID 102182418
4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 57482552
1-(4-bromophenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine
CID 17486697
(2R)-4-bromo-3-iodo-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 139091569
4-deuterio-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinazoline
CID 175912548
(2S,5S)-2-(4-methoxyphenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 162407870
(2S,3R)-2-ethenyl-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylazetidine
CID 102255866
4-(4-methoxyphenyl)sulfonyl-2-methyl-6-(4-methylphenyl)morpholine
CID 110369123
(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 1022183

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole?
The IUPAC name of 3-(4-bromophenyl)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole (CID 101493505) is 3-(4-bromophenyl)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole.
What is the SMILES notation for 3-(4-bromophenyl)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole?
The canonical SMILES for 3-(4-bromophenyl)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole is COc1ccc(C2=CC(c3ccc(Br)cc3)CN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole?
The InChIKey is MKGPVYDLLQOYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrNO3S/c1-17-3-13-23(14-4-17)30(27,28)26-16-20(18-5-9-21(25)10-6-18)15-24(26)19-7-11-22(29-2)12-8-19/h3-15,20H,16H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole?
3-(4-bromophenyl)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole has a molecular weight of 484.42 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole is sourced from PubChem (CID 101493505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).