4-chloro-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide

C13H12ClN5O2S — CID 54675261

IUPAC4-chloro-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Cl)c(Nc2ncnc3[nH]ccc23)c1
InChIInChI=1S/C13H12ClN5O2S/c1-15-22(20,21)8-2-3-10(14)11(6-8)19-13-9-4-5-16-12(9)17-7-18-13/h2-7,15H,1H3,(H2,16,17,18,19)
InChIKeySLDWVUQGWUNROC-UHFFFAOYSA-N
MW337.79 g/mol
LogP2.26
Rot. Bonds4

About 4-chloro-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide

4-chloro-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide (PubChem CID 54675261) has the molecular formula C13H12ClN5O2S and a molecular weight of 337.79 g/mol. Its IUPAC name is 4-chloro-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
PubChem CID54675261
Molecular FormulaC13H12ClN5O2S
Molecular Weight337.79 g/mol
Exact Mass337.04
IUPAC Name4-chloro-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Cl)c(Nc2ncnc3[nH]ccc23)c1
InChIInChI=1S/C13H12ClN5O2S/c1-15-22(20,21)8-2-3-10(14)11(6-8)19-13-9-4-5-16-12(9)17-7-18-13/h2-7,15H,1H3,(H2,16,17,18,19)
InChIKeySLDWVUQGWUNROC-UHFFFAOYSA-N
XLogP2.26
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The IUPAC name of 4-chloro-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide (CID 54675261) is 4-chloro-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide is CNS(=O)(=O)c1ccc(Cl)c(Nc2ncnc3[nH]ccc23)c1.
What is the InChIKey of 4-chloro-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The InChIKey is SLDWVUQGWUNROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O2S/c1-15-22(20,21)8-2-3-10(14)11(6-8)19-13-9-4-5-16-12(9)17-7-18-13/h2-7,15H,1H3,(H2,16,17,18,19).
What are the key properties of 4-chloro-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
4-chloro-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide has a molecular weight of 337.79 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide is sourced from PubChem (CID 54675261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).