[(2S,5R)-2-(4-bromophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-phenylmethanone

C26H24BrNO3S — CID 25135338

IUPAC[(2S,5R)-2-(4-bromophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-phenylmethanone
SMILESCC[C@@H]1C=C(C(=O)c2ccccc2)[C@H](c2ccc(Br)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H24BrNO3S/c1-3-22-17-24(26(29)20-7-5-4-6-8-20)25(19-11-13-21(27)14-12-19)28(22)32(30,31)23-15-9-18(2)10-16-23/h4-17,22,25H,3H2,1-2H3/t22-,25+/m1/s1
InChIKeyWSWVDWKSHKMIFP-RDGATRHJSA-N
MW510.45 g/mol
LogP6.09
Rot. Bonds6

About [(2S,5R)-2-(4-bromophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-phenylmethanone

[(2S,5R)-2-(4-bromophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-phenylmethanone (PubChem CID 25135338) has the molecular formula C26H24BrNO3S and a molecular weight of 510.45 g/mol. Its IUPAC name is [(2S,5R)-2-(4-bromophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,5R)-2-(4-bromophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-phenylmethanone
PubChem CID25135338
Molecular FormulaC26H24BrNO3S
Molecular Weight510.45 g/mol
Exact Mass509.07
IUPAC Name[(2S,5R)-2-(4-bromophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-phenylmethanone
SMILESCC[C@@H]1C=C(C(=O)c2ccccc2)[C@H](c2ccc(Br)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H24BrNO3S/c1-3-22-17-24(26(29)20-7-5-4-6-8-20)25(19-11-13-21(27)14-12-19)28(22)32(30,31)23-15-9-18(2)10-16-23/h4-17,22,25H,3H2,1-2H3/t22-,25+/m1/s1
InChIKeyWSWVDWKSHKMIFP-RDGATRHJSA-N
XLogP6.09
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.45
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2S,5R)-2-(4-bromophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-phenylmethanone with MolForge

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Related Compounds

1-[2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 11697770
N-[(4-bromophenyl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]-4-(3-sulfanylidenedithiol-4-yl)benzamide
CID 168275991
(4-Bromophenyl){4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}methanone
CID 1260309
4-bromo-N-[3-oxo-3-[1-(4-sulfamoylphenyl)ethylamino]propyl]benzamide
CID 24980485
N-[2-[(4-bromobenzyl)-isopropyl-amino]ethyl]-4-[[(4-ethylphenyl)sulfonylamino]methyl]benzamide
CID 44608037
1-[4-[4-[(3-Bromophenyl)methyl]piperazin-1-yl]sulfonylphenyl]butan-1-one
CID 172434698
[3-(4-Fluorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 73021473
Aziridine, 2-benzoyl-1-[(4-methylphenyl)sulfonyl]-3-phenyl-, (2S,3R)-
CID 10429680
N-[1-(4-bromophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide
CID 10960526
N,N-dibenzyl-4-(2-bromoacetyl)benzenesulfonamide
CID 10551830
1-[(2S)-2-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 155519018
[(2S,3R)-3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 101382323

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-(4-bromophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-phenylmethanone?
The IUPAC name of [(2S,5R)-2-(4-bromophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-phenylmethanone (CID 25135338) is [(2S,5R)-2-(4-bromophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-phenylmethanone.
What is the SMILES notation for [(2S,5R)-2-(4-bromophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-phenylmethanone?
The canonical SMILES for [(2S,5R)-2-(4-bromophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-phenylmethanone is CC[C@@H]1C=C(C(=O)c2ccccc2)[C@H](c2ccc(Br)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S,5R)-2-(4-bromophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-phenylmethanone?
The InChIKey is WSWVDWKSHKMIFP-RDGATRHJSA-N. The full InChI is InChI=1S/C26H24BrNO3S/c1-3-22-17-24(26(29)20-7-5-4-6-8-20)25(19-11-13-21(27)14-12-19)28(22)32(30,31)23-15-9-18(2)10-16-23/h4-17,22,25H,3H2,1-2H3/t22-,25+/m1/s1.
What are the key properties of [(2S,5R)-2-(4-bromophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-phenylmethanone?
[(2S,5R)-2-(4-bromophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-phenylmethanone has a molecular weight of 510.45 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-(4-bromophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-phenylmethanone is sourced from PubChem (CID 25135338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).