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

C23H24N4O2S — CID 90114815

IUPAC4-butyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide
SMILESCCCCc1ccc(S(=O)(=O)Nc2ccc(-c3ncnc4[nH]c(C)cc34)cc2)cc1
InChIInChI=1S/C23H24N4O2S/c1-3-4-5-17-6-12-20(13-7-17)30(28,29)27-19-10-8-18(9-11-19)22-21-14-16(2)26-23(21)25-15-24-22/h6-15,27H,3-5H2,1-2H3,(H,24,25,26)
InChIKeyHPYCVAHGXZYKHY-UHFFFAOYSA-N
MW420.54 g/mol
LogP5.08
Rot. Bonds7

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

4-butyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide (PubChem CID 90114815) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 4-butyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-butyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide
PubChem CID90114815
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name4-butyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide
SMILESCCCCc1ccc(S(=O)(=O)Nc2ccc(-c3ncnc4[nH]c(C)cc34)cc2)cc1
InChIInChI=1S/C23H24N4O2S/c1-3-4-5-17-6-12-20(13-7-17)30(28,29)27-19-10-8-18(9-11-19)22-21-14-16(2)26-23(21)25-15-24-22/h6-15,27H,3-5H2,1-2H3,(H,24,25,26)
InChIKeyHPYCVAHGXZYKHY-UHFFFAOYSA-N
XLogP5.08
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.54
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-butyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide (CID 90114815) is 4-butyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-butyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-butyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide is CCCCc1ccc(S(=O)(=O)Nc2ccc(-c3ncnc4[nH]c(C)cc34)cc2)cc1.
What is the InChIKey of 4-butyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide?
The InChIKey is HPYCVAHGXZYKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-3-4-5-17-6-12-20(13-7-17)30(28,29)27-19-10-8-18(9-11-19)22-21-14-16(2)26-23(21)25-15-24-22/h6-15,27H,3-5H2,1-2H3,(H,24,25,26).
What are the key properties of 4-butyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide?
4-butyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide has a molecular weight of 420.54 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 90114815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).