1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

C28H24N4O4S2 — CID 69081244

IUPAC1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2ccc3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3cccnc32)cc1
InChIInChI=1S/2C14H12N2O2S/c2*1-11-4-6-13(7-5-11)19(17,18)16-10-8-12-3-2-9-15-14(12)16/h2*2-10H,1H3
InChIKeyDEPDUCAGVHFHKX-UHFFFAOYSA-N
MW544.66 g/mol
LogP5.16
Rot. Bonds4

About 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine

1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (PubChem CID 69081244) has the molecular formula C28H24N4O4S2 and a molecular weight of 544.66 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
PubChem CID69081244
Molecular FormulaC28H24N4O4S2
Molecular Weight544.66 g/mol
Exact Mass544.12
IUPAC Name1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2ccc3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3cccnc32)cc1
InChIInChI=1S/2C14H12N2O2S/c2*1-11-4-6-13(7-5-11)19(17,18)16-10-8-12-3-2-9-15-14(12)16/h2*2-10H,1H3
InChIKeyDEPDUCAGVHFHKX-UHFFFAOYSA-N
XLogP5.16
TPSA103.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 166595155
5-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 151827977
(E)-N-hydroxy-3-(4-pyrrolo[2,3-b]pyridin-1-ylsulfonylphenyl)prop-2-enamide
CID 90676510
2-(4-methylphenyl)-1-(4-methylphenyl)sulfonylimidazole
CID 110537991
5-fluoro-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 137352450
17-chloro-14-(4-methylphenyl)sulfonyl-1,4,9,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one
CID 68522082
17-chloro-14-(4-methylphenyl)sulfonyl-1,4,9,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one;hydrochloride
CID 68522085
4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 58691740
5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbonitrile
CID 58382109
2,3-dimethyl-1-(4-methylphenyl)sulfonylpyrrole
CID 102326520
2-methyl-1-(4-methylphenyl)sulfonylpyrrole
CID 839845
ethyl 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate
CID 135319162

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine (CID 69081244) is 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2ccc3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3cccnc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
The InChIKey is DEPDUCAGVHFHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12N2O2S/c2*1-11-4-6-13(7-5-11)19(17,18)16-10-8-12-3-2-9-15-14(12)16/h2*2-10H,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine?
1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine has a molecular weight of 544.66 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 69081244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).