2,4-bis[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pentan-3-one

C31H24Cl2N4O5S2 — CID 174632691

IUPAC2,4-bis[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pentan-3-one
SMILESCC(C(=O)C(C)c1cn(S(=O)(=O)c2ccccc2)c2nccc(Cl)c12)c1cn(S(=O)(=O)c2ccccc2)c2nccc(Cl)c12
InChIInChI=1S/C31H24Cl2N4O5S2/c1-19(23-17-36(30-27(23)25(32)13-15-34-30)43(39,40)21-9-5-3-6-10-21)29(38)20(2)24-18-37(31-28(24)26(33)14-16-35-31)44(41,42)22-11-7-4-8-12-22/h3-20H,1-2H3
InChIKeyKMRIZWICIWWHLR-UHFFFAOYSA-N
MW667.60 g/mol
LogP6.64
Rot. Bonds8

About 2,4-bis[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pentan-3-one

2,4-bis[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pentan-3-one (PubChem CID 174632691) has the molecular formula C31H24Cl2N4O5S2 and a molecular weight of 667.60 g/mol. Its IUPAC name is 2,4-bis[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pentan-3-one
PubChem CID174632691
Molecular FormulaC31H24Cl2N4O5S2
Molecular Weight667.60 g/mol
Exact Mass666.06
IUPAC Name2,4-bis[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pentan-3-one
SMILESCC(C(=O)C(C)c1cn(S(=O)(=O)c2ccccc2)c2nccc(Cl)c12)c1cn(S(=O)(=O)c2ccccc2)c2nccc(Cl)c12
InChIInChI=1S/C31H24Cl2N4O5S2/c1-19(23-17-36(30-27(23)25(32)13-15-34-30)43(39,40)21-9-5-3-6-10-21)29(38)20(2)24-18-37(31-28(24)26(33)14-16-35-31)44(41,42)22-11-7-4-8-12-22/h3-20H,1-2H3
InChIKeyKMRIZWICIWWHLR-UHFFFAOYSA-N
XLogP6.64
TPSA120.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.60
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyridin-2-amine
CID 67330242
1-[1-(benzenesulfonyl)-4-propan-2-yloxypyrrolo[2,3-b]pyridin-3-yl]ethanone
CID 24801532
4-chloro-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 11638352
[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]methanol
CID 162469871
4-chloro-3-(2-chloro-3-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 90226237
4-chloro-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 90226236
4-chloro-1-(4-methylphenyl)sulfonyl-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 118190178
methyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 15866752
[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]-benzylcarbamic acid
CID 67085950
1-[1-(benzenesulfonyl)-4-[methyl(2-phenylethyl)amino]pyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one
CID 67331780
4-fluoro-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 146169459
1-(benzenesulfonyl)-7-chloro-5-fluoro-4-methylindole-3-carboxylic acid
CID 59596745

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pentan-3-one?
The IUPAC name of 2,4-bis[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pentan-3-one (CID 174632691) is 2,4-bis[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pentan-3-one.
What is the SMILES notation for 2,4-bis[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pentan-3-one?
The canonical SMILES for 2,4-bis[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pentan-3-one is CC(C(=O)C(C)c1cn(S(=O)(=O)c2ccccc2)c2nccc(Cl)c12)c1cn(S(=O)(=O)c2ccccc2)c2nccc(Cl)c12.
What is the InChIKey of 2,4-bis[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pentan-3-one?
The InChIKey is KMRIZWICIWWHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24Cl2N4O5S2/c1-19(23-17-36(30-27(23)25(32)13-15-34-30)43(39,40)21-9-5-3-6-10-21)29(38)20(2)24-18-37(31-28(24)26(33)14-16-35-31)44(41,42)22-11-7-4-8-12-22/h3-20H,1-2H3.
What are the key properties of 2,4-bis[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pentan-3-one?
2,4-bis[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pentan-3-one has a molecular weight of 667.60 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pentan-3-one is sourced from PubChem (CID 174632691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).