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

C21H20N4O2S — CID 90001897

IUPAC4-ethyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2ccc(-c3ncnc4[nH]c(C)cc34)cc2)cc1
InChIInChI=1S/C21H20N4O2S/c1-3-15-4-10-18(11-5-15)28(26,27)25-17-8-6-16(7-9-17)20-19-12-14(2)24-21(19)23-13-22-20/h4-13,25H,3H2,1-2H3,(H,22,23,24)
InChIKeyPOKOVAWTRPARCV-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.30
Rot. Bonds5

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

4-ethyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide (PubChem CID 90001897) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-ethyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide
PubChem CID90001897
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name4-ethyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2ccc(-c3ncnc4[nH]c(C)cc34)cc2)cc1
InChIInChI=1S/C21H20N4O2S/c1-3-15-4-10-18(11-5-15)28(26,27)25-17-8-6-16(7-9-17)20-19-12-14(2)24-21(19)23-13-22-20/h4-13,25H,3H2,1-2H3,(H,22,23,24)
InChIKeyPOKOVAWTRPARCV-UHFFFAOYSA-N
XLogP4.30
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-ethyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide (CID 90001897) is 4-ethyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-ethyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-ethyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide is CCc1ccc(S(=O)(=O)Nc2ccc(-c3ncnc4[nH]c(C)cc34)cc2)cc1.
What is the InChIKey of 4-ethyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide?
The InChIKey is POKOVAWTRPARCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-3-15-4-10-18(11-5-15)28(26,27)25-17-8-6-16(7-9-17)20-19-12-14(2)24-21(19)23-13-22-20/h4-13,25H,3H2,1-2H3,(H,22,23,24).
What are the key properties of 4-ethyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide?
4-ethyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide has a molecular weight of 392.48 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 90001897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).