1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine

C27H24N4O4S2 — CID 58485846

IUPAC1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine
SMILESCc1cnc2c(c1)c(Cc1cnc(Cc3ccc(S(C)(=O)=O)cc3)nc1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H24N4O4S2/c1-19-12-25-22(18-31(27(25)30-15-19)37(34,35)24-6-4-3-5-7-24)13-21-16-28-26(29-17-21)14-20-8-10-23(11-9-20)36(2,32)33/h3-12,15-18H,13-14H2,1-2H3
InChIKeyDKXYRZMCCFWGFC-UHFFFAOYSA-N
MW532.65 g/mol
LogP3.96
Rot. Bonds7

About 1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine (PubChem CID 58485846) has the molecular formula C27H24N4O4S2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine
PubChem CID58485846
Molecular FormulaC27H24N4O4S2
Molecular Weight532.65 g/mol
Exact Mass532.12
IUPAC Name1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine
SMILESCc1cnc2c(c1)c(Cc1cnc(Cc3ccc(S(C)(=O)=O)cc3)nc1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H24N4O4S2/c1-19-12-25-22(18-31(27(25)30-15-19)37(34,35)24-6-4-3-5-7-24)13-21-16-28-26(29-17-21)14-20-8-10-23(11-9-20)36(2,32)33/h3-12,15-18H,13-14H2,1-2H3
InChIKeyDKXYRZMCCFWGFC-UHFFFAOYSA-N
XLogP3.96
TPSA111.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-1,3-thiazole
CID 141210650
1-(benzenesulfonyl)-3-benzylindole
CID 86142945
5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 141325151
1-(benzenesulfonyl)-2-chloro-5-methylpyrrolo[2,3-b]pyridine
CID 121228705
[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanamine
CID 66778359
4-benzyl-1-(4-methylphenyl)sulfonylpyrazole-5-carboxylic acid
CID 20623727
3-[5-methoxy-1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]propanoic acid
CID 58843081
5-methyl-3-[[2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidin-5-yl]methyl]-1H-pyrrolo[2,3-b]pyridine
CID 58485878
5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-thiol
CID 146509609
2-methyl-2-[4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid
CID 135062758
1-(benzenesulfonyl)-5-(2-methoxyphenyl)-3-phenylpyrrolo[2,3-b]pyridine
CID 90239025
[4-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]methanol
CID 68791607

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine (CID 58485846) is 1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine is Cc1cnc2c(c1)c(Cc1cnc(Cc3ccc(S(C)(=O)=O)cc3)nc1)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine?
The InChIKey is DKXYRZMCCFWGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4S2/c1-19-12-25-22(18-31(27(25)30-15-19)37(34,35)24-6-4-3-5-7-24)13-21-16-28-26(29-17-21)14-20-8-10-23(11-9-20)36(2,32)33/h3-12,15-18H,13-14H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine has a molecular weight of 532.65 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-methyl-3-[[2-[(4-methylsulfonylphenyl)methyl]pyrimidin-5-yl]methyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58485846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).