1-(benzenesulfonyl)-6-(4-bromophenyl)-4-(1-methylpyrrol-2-yl)-2-oxopyridine-3-carbonitrile

C23H16BrN3O3S — CID 45029471

IUPAC1-(benzenesulfonyl)-6-(4-bromophenyl)-4-(1-methylpyrrol-2-yl)-2-oxopyridine-3-carbonitrile
SMILESCn1cccc1-c1cc(-c2ccc(Br)cc2)n(S(=O)(=O)c2ccccc2)c(=O)c1C#N
InChIInChI=1S/C23H16BrN3O3S/c1-26-13-5-8-21(26)19-14-22(16-9-11-17(24)12-10-16)27(23(28)20(19)15-25)31(29,30)18-6-3-2-4-7-18/h2-14H,1H3
InChIKeyDTZPVJKLMYHJGW-UHFFFAOYSA-N
MW494.37 g/mol
LogP4.39
Rot. Bonds4

About 1-(benzenesulfonyl)-6-(4-bromophenyl)-4-(1-methylpyrrol-2-yl)-2-oxopyridine-3-carbonitrile

1-(benzenesulfonyl)-6-(4-bromophenyl)-4-(1-methylpyrrol-2-yl)-2-oxopyridine-3-carbonitrile (PubChem CID 45029471) has the molecular formula C23H16BrN3O3S and a molecular weight of 494.37 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-6-(4-bromophenyl)-4-(1-methylpyrrol-2-yl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(benzenesulfonyl)-6-(4-bromophenyl)-4-(1-methylpyrrol-2-yl)-2-oxopyridine-3-carbonitrile
PubChem CID45029471
Molecular FormulaC23H16BrN3O3S
Molecular Weight494.37 g/mol
Exact Mass493.01
IUPAC Name1-(benzenesulfonyl)-6-(4-bromophenyl)-4-(1-methylpyrrol-2-yl)-2-oxopyridine-3-carbonitrile
SMILESCn1cccc1-c1cc(-c2ccc(Br)cc2)n(S(=O)(=O)c2ccccc2)c(=O)c1C#N
InChIInChI=1S/C23H16BrN3O3S/c1-26-13-5-8-21(26)19-14-22(16-9-11-17(24)12-10-16)27(23(28)20(19)15-25)31(29,30)18-6-3-2-4-7-18/h2-14H,1H3
InChIKeyDTZPVJKLMYHJGW-UHFFFAOYSA-N
XLogP4.39
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.37
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-6-(4-bromophenyl)-4-(1-methylpyrrol-2-yl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-(benzenesulfonyl)-6-(4-bromophenyl)-4-(1-methylpyrrol-2-yl)-2-oxopyridine-3-carbonitrile (CID 45029471) is 1-(benzenesulfonyl)-6-(4-bromophenyl)-4-(1-methylpyrrol-2-yl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-(benzenesulfonyl)-6-(4-bromophenyl)-4-(1-methylpyrrol-2-yl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-(benzenesulfonyl)-6-(4-bromophenyl)-4-(1-methylpyrrol-2-yl)-2-oxopyridine-3-carbonitrile is Cn1cccc1-c1cc(-c2ccc(Br)cc2)n(S(=O)(=O)c2ccccc2)c(=O)c1C#N.
What is the InChIKey of 1-(benzenesulfonyl)-6-(4-bromophenyl)-4-(1-methylpyrrol-2-yl)-2-oxopyridine-3-carbonitrile?
The InChIKey is DTZPVJKLMYHJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN3O3S/c1-26-13-5-8-21(26)19-14-22(16-9-11-17(24)12-10-16)27(23(28)20(19)15-25)31(29,30)18-6-3-2-4-7-18/h2-14H,1H3.
What are the key properties of 1-(benzenesulfonyl)-6-(4-bromophenyl)-4-(1-methylpyrrol-2-yl)-2-oxopyridine-3-carbonitrile?
1-(benzenesulfonyl)-6-(4-bromophenyl)-4-(1-methylpyrrol-2-yl)-2-oxopyridine-3-carbonitrile has a molecular weight of 494.37 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-6-(4-bromophenyl)-4-(1-methylpyrrol-2-yl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 45029471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).