4-(dimethylamino)-N-methyl-3-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)benzenesulfonamide

C15H18N6O2S — CID 127052706

IUPAC4-(dimethylamino)-N-methyl-3-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc[nH]c23)c1
InChIInChI=1S/C15H18N6O2S/c1-16-24(22,23)10-4-5-13(21(2)3)12(8-10)20-15-14-11(6-7-17-14)18-9-19-15/h4-9,16-17H,1-3H3,(H,18,19,20)
InChIKeyWAOIOMNKIUTNHS-UHFFFAOYSA-N
MW346.42 g/mol
LogP1.68
Rot. Bonds5

About 4-(dimethylamino)-N-methyl-3-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)benzenesulfonamide

4-(dimethylamino)-N-methyl-3-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)benzenesulfonamide (PubChem CID 127052706) has the molecular formula C15H18N6O2S and a molecular weight of 346.42 g/mol. Its IUPAC name is 4-(dimethylamino)-N-methyl-3-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)benzenesulfonamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-methyl-3-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)benzenesulfonamide
PubChem CID127052706
Molecular FormulaC15H18N6O2S
Molecular Weight346.42 g/mol
Exact Mass346.12
IUPAC Name4-(dimethylamino)-N-methyl-3-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc[nH]c23)c1
InChIInChI=1S/C15H18N6O2S/c1-16-24(22,23)10-4-5-13(21(2)3)12(8-10)20-15-14-11(6-7-17-14)18-9-19-15/h4-9,16-17H,1-3H3,(H,18,19,20)
InChIKeyWAOIOMNKIUTNHS-UHFFFAOYSA-N
XLogP1.68
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-methyl-3-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)benzenesulfonamide?
The IUPAC name of 4-(dimethylamino)-N-methyl-3-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)benzenesulfonamide (CID 127052706) is 4-(dimethylamino)-N-methyl-3-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)benzenesulfonamide.
What is the SMILES notation for 4-(dimethylamino)-N-methyl-3-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)benzenesulfonamide?
The canonical SMILES for 4-(dimethylamino)-N-methyl-3-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)benzenesulfonamide is CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc[nH]c23)c1.
What is the InChIKey of 4-(dimethylamino)-N-methyl-3-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)benzenesulfonamide?
The InChIKey is WAOIOMNKIUTNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O2S/c1-16-24(22,23)10-4-5-13(21(2)3)12(8-10)20-15-14-11(6-7-17-14)18-9-19-15/h4-9,16-17H,1-3H3,(H,18,19,20).
What are the key properties of 4-(dimethylamino)-N-methyl-3-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)benzenesulfonamide?
4-(dimethylamino)-N-methyl-3-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)benzenesulfonamide has a molecular weight of 346.42 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-methyl-3-(5H-pyrrolo[3,2-d]pyrimidin-4-ylamino)benzenesulfonamide is sourced from PubChem (CID 127052706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).