3-[(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methylbenzenesulfonamide

C13H12BrN5O2S — CID 54675446

IUPAC3-[(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(Br)cc23)c1
InChIInChI=1S/C13H12BrN5O2S/c1-15-22(20,21)9-4-2-3-8(5-9)18-12-10-6-11(14)19-13(10)17-7-16-12/h2-7,15H,1H3,(H2,16,17,18,19)
InChIKeyCGGLCGPBRBEBNW-UHFFFAOYSA-N
MW382.24 g/mol
LogP2.37
Rot. Bonds4

About 3-[(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methylbenzenesulfonamide

3-[(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methylbenzenesulfonamide (PubChem CID 54675446) has the molecular formula C13H12BrN5O2S and a molecular weight of 382.24 g/mol. Its IUPAC name is 3-[(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methylbenzenesulfonamide
PubChem CID54675446
Molecular FormulaC13H12BrN5O2S
Molecular Weight382.24 g/mol
Exact Mass380.99
IUPAC Name3-[(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(Br)cc23)c1
InChIInChI=1S/C13H12BrN5O2S/c1-15-22(20,21)9-4-2-3-8(5-9)18-12-10-6-11(14)19-13(10)17-7-16-12/h2-7,15H,1H3,(H2,16,17,18,19)
InChIKeyCGGLCGPBRBEBNW-UHFFFAOYSA-N
XLogP2.37
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methylbenzenesulfonamide (CID 54675446) is 3-[(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(Br)cc23)c1.
What is the InChIKey of 3-[(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methylbenzenesulfonamide?
The InChIKey is CGGLCGPBRBEBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5O2S/c1-15-22(20,21)9-4-2-3-8(5-9)18-12-10-6-11(14)19-13(10)17-7-16-12/h2-7,15H,1H3,(H2,16,17,18,19).
What are the key properties of 3-[(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methylbenzenesulfonamide?
3-[(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methylbenzenesulfonamide has a molecular weight of 382.24 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 54675446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).