4-(dimethylamino)-N-methyl-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide

C16H20N6O2S — CID 67996169

IUPAC4-(dimethylamino)-N-methyl-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]cc(C)c23)c1
InChIInChI=1S/C16H20N6O2S/c1-10-8-18-15-14(10)16(20-9-19-15)21-12-7-11(25(23,24)17-2)5-6-13(12)22(3)4/h5-9,17H,1-4H3,(H2,18,19,20,21)
InChIKeyXCLJGHDOBNHEIT-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.98
Rot. Bonds5

About 4-(dimethylamino)-N-methyl-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide

4-(dimethylamino)-N-methyl-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide (PubChem CID 67996169) has the molecular formula C16H20N6O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is 4-(dimethylamino)-N-methyl-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-methyl-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
PubChem CID67996169
Molecular FormulaC16H20N6O2S
Molecular Weight360.44 g/mol
Exact Mass360.14
IUPAC Name4-(dimethylamino)-N-methyl-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]cc(C)c23)c1
InChIInChI=1S/C16H20N6O2S/c1-10-8-18-15-14(10)16(20-9-19-15)21-12-7-11(25(23,24)17-2)5-6-13(12)22(3)4/h5-9,17H,1-4H3,(H2,18,19,20,21)
InChIKeyXCLJGHDOBNHEIT-UHFFFAOYSA-N
XLogP1.98
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.98
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-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide?
The IUPAC name of 4-(dimethylamino)-N-methyl-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide (CID 67996169) is 4-(dimethylamino)-N-methyl-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide.
What is the SMILES notation for 4-(dimethylamino)-N-methyl-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide?
The canonical SMILES for 4-(dimethylamino)-N-methyl-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide is CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]cc(C)c23)c1.
What is the InChIKey of 4-(dimethylamino)-N-methyl-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide?
The InChIKey is XCLJGHDOBNHEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2S/c1-10-8-18-15-14(10)16(20-9-19-15)21-12-7-11(25(23,24)17-2)5-6-13(12)22(3)4/h5-9,17H,1-4H3,(H2,18,19,20,21).
What are the key properties of 4-(dimethylamino)-N-methyl-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide?
4-(dimethylamino)-N-methyl-3-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide has a molecular weight of 360.44 g/mol, XLogP of 1.98, 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-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide is sourced from PubChem (CID 67996169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).