4-methyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide

C20H18N4O2S — CID 90114430

IUPAC4-methyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3ncnc4[nH]c(C)cc34)cc2)cc1
InChIInChI=1S/C20H18N4O2S/c1-13-3-9-17(10-4-13)27(25,26)24-16-7-5-15(6-8-16)19-18-11-14(2)23-20(18)22-12-21-19/h3-12,24H,1-2H3,(H,21,22,23)
InChIKeyVINUGLXKTLMHDL-UHFFFAOYSA-N
MW378.46 g/mol
LogP4.04
Rot. Bonds4

About 4-methyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide

4-methyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide (PubChem CID 90114430) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 4-methyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide
PubChem CID90114430
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name4-methyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3ncnc4[nH]c(C)cc34)cc2)cc1
InChIInChI=1S/C20H18N4O2S/c1-13-3-9-17(10-4-13)27(25,26)24-16-7-5-15(6-8-16)19-18-11-14(2)23-20(18)22-12-21-19/h3-12,24H,1-2H3,(H,21,22,23)
InChIKeyVINUGLXKTLMHDL-UHFFFAOYSA-N
XLogP4.04
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide (CID 90114430) is 4-methyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(-c3ncnc4[nH]c(C)cc34)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide?
The InChIKey is VINUGLXKTLMHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-13-3-9-17(10-4-13)27(25,26)24-16-7-5-15(6-8-16)19-18-11-14(2)23-20(18)22-12-21-19/h3-12,24H,1-2H3,(H,21,22,23).
What are the key properties of 4-methyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide?
4-methyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide has a molecular weight of 378.46 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 90114430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).