4-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfonylmethyl]benzonitrile

C16H15N5O4S — CID 146282991

IUPAC4-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfonylmethyl]benzonitrile
SMILESCn1c(=O)c2c(nc(S(=O)(=O)Cc3ccc(C#N)cc3)n2C)n(C)c1=O
InChIInChI=1S/C16H15N5O4S/c1-19-12-13(20(2)16(23)21(3)14(12)22)18-15(19)26(24,25)9-11-6-4-10(8-17)5-7-11/h4-7H,9H2,1-3H3
InChIKeyGTRMVKVEBJBHJU-UHFFFAOYSA-N
MW373.39 g/mol
LogP-0.18
Rot. Bonds3

About 4-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfonylmethyl]benzonitrile

4-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfonylmethyl]benzonitrile (PubChem CID 146282991) has the molecular formula C16H15N5O4S and a molecular weight of 373.39 g/mol. Its IUPAC name is 4-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfonylmethyl]benzonitrile
PubChem CID146282991
Molecular FormulaC16H15N5O4S
Molecular Weight373.39 g/mol
Exact Mass373.08
IUPAC Name4-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfonylmethyl]benzonitrile
SMILESCn1c(=O)c2c(nc(S(=O)(=O)Cc3ccc(C#N)cc3)n2C)n(C)c1=O
InChIInChI=1S/C16H15N5O4S/c1-19-12-13(20(2)16(23)21(3)14(12)22)18-15(19)26(24,25)9-11-6-4-10(8-17)5-7-11/h4-7H,9H2,1-3H3
InChIKeyGTRMVKVEBJBHJU-UHFFFAOYSA-N
XLogP-0.18
TPSA119.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfonylmethyl]benzonitrile?
The IUPAC name of 4-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfonylmethyl]benzonitrile (CID 146282991) is 4-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfonylmethyl]benzonitrile.
What is the SMILES notation for 4-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfonylmethyl]benzonitrile?
The canonical SMILES for 4-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfonylmethyl]benzonitrile is Cn1c(=O)c2c(nc(S(=O)(=O)Cc3ccc(C#N)cc3)n2C)n(C)c1=O.
What is the InChIKey of 4-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfonylmethyl]benzonitrile?
The InChIKey is GTRMVKVEBJBHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4S/c1-19-12-13(20(2)16(23)21(3)14(12)22)18-15(19)26(24,25)9-11-6-4-10(8-17)5-7-11/h4-7H,9H2,1-3H3.
What are the key properties of 4-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfonylmethyl]benzonitrile?
4-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfonylmethyl]benzonitrile has a molecular weight of 373.39 g/mol, XLogP of -0.18, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfonylmethyl]benzonitrile is sourced from PubChem (CID 146282991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).