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

C22H22N4O2S — CID 90114579

IUPACN-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2ccc(-c3ncnc4[nH]c(C)cc34)cc2)cc1
InChIInChI=1S/C22H22N4O2S/c1-3-4-16-5-11-19(12-6-16)29(27,28)26-18-9-7-17(8-10-18)21-20-13-15(2)25-22(20)24-14-23-21/h5-14,26H,3-4H2,1-2H3,(H,23,24,25)
InChIKeyOXBIXKJYXSFAGZ-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.69
Rot. Bonds6

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

N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-propylbenzenesulfonamide (PubChem CID 90114579) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-propylbenzenesulfonamide
PubChem CID90114579
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2ccc(-c3ncnc4[nH]c(C)cc34)cc2)cc1
InChIInChI=1S/C22H22N4O2S/c1-3-4-16-5-11-19(12-6-16)29(27,28)26-18-9-7-17(8-10-18)21-20-13-15(2)25-22(20)24-14-23-21/h5-14,26H,3-4H2,1-2H3,(H,23,24,25)
InChIKeyOXBIXKJYXSFAGZ-UHFFFAOYSA-N
XLogP4.69
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-propylbenzenesulfonamide?
The IUPAC name of N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-propylbenzenesulfonamide (CID 90114579) is N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-propylbenzenesulfonamide.
What is the SMILES notation for N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-propylbenzenesulfonamide?
The canonical SMILES for N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)Nc2ccc(-c3ncnc4[nH]c(C)cc34)cc2)cc1.
What is the InChIKey of N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-propylbenzenesulfonamide?
The InChIKey is OXBIXKJYXSFAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-3-4-16-5-11-19(12-6-16)29(27,28)26-18-9-7-17(8-10-18)21-20-13-15(2)25-22(20)24-14-23-21/h5-14,26H,3-4H2,1-2H3,(H,23,24,25).
What are the key properties of N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-propylbenzenesulfonamide?
N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-propylbenzenesulfonamide has a molecular weight of 406.51 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-propylbenzenesulfonamide is sourced from PubChem (CID 90114579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).