3-[[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

C19H16ClN5O2S — CID 54675413

IUPAC3-[[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccccc4Cl)c23)c1
InChIInChI=1S/C19H16ClN5O2S/c1-21-28(26,27)13-6-4-5-12(9-13)25-19-17-15(10-22-18(17)23-11-24-19)14-7-2-3-8-16(14)20/h2-11,21H,1H3,(H2,22,23,24,25)
InChIKeyFTJOQDUGAGFHMY-UHFFFAOYSA-N
MW413.89 g/mol
LogP3.93
Rot. Bonds5

About 3-[[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

3-[[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 54675413) has the molecular formula C19H16ClN5O2S and a molecular weight of 413.89 g/mol. Its IUPAC name is 3-[[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
PubChem CID54675413
Molecular FormulaC19H16ClN5O2S
Molecular Weight413.89 g/mol
Exact Mass413.07
IUPAC Name3-[[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccccc4Cl)c23)c1
InChIInChI=1S/C19H16ClN5O2S/c1-21-28(26,27)13-6-4-5-12(9-13)25-19-17-15(10-22-18(17)23-11-24-19)14-7-2-3-8-16(14)20/h2-11,21H,1H3,(H2,22,23,24,25)
InChIKeyFTJOQDUGAGFHMY-UHFFFAOYSA-N
XLogP3.93
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (CID 54675413) is 3-[[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccccc4Cl)c23)c1.
What is the InChIKey of 3-[[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is FTJOQDUGAGFHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2S/c1-21-28(26,27)13-6-4-5-12(9-13)25-19-17-15(10-22-18(17)23-11-24-19)14-7-2-3-8-16(14)20/h2-11,21H,1H3,(H2,22,23,24,25).
What are the key properties of 3-[[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
3-[[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 413.89 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 54675413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).