3-[2-(benzenesulfonyl)ethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile

C16H15N3O4S — CID 36992601

IUPAC3-[2-(benzenesulfonyl)ethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(C2CC2)c(=O)n(CCS(=O)(=O)c2ccccc2)c1=O
InChIInChI=1S/C16H15N3O4S/c17-10-12-11-19(13-6-7-13)16(21)18(15(12)20)8-9-24(22,23)14-4-2-1-3-5-14/h1-5,11,13H,6-9H2
InChIKeySZSCNLXEBHVQAN-UHFFFAOYSA-N
MW345.38 g/mol
LogP0.69
Rot. Bonds5

About 3-[2-(benzenesulfonyl)ethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile

3-[2-(benzenesulfonyl)ethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 36992601) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is 3-[2-(benzenesulfonyl)ethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name3-[2-(benzenesulfonyl)ethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID36992601
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name3-[2-(benzenesulfonyl)ethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(C2CC2)c(=O)n(CCS(=O)(=O)c2ccccc2)c1=O
InChIInChI=1S/C16H15N3O4S/c17-10-12-11-19(13-6-7-13)16(21)18(15(12)20)8-9-24(22,23)14-4-2-1-3-5-14/h1-5,11,13H,6-9H2
InChIKeySZSCNLXEBHVQAN-UHFFFAOYSA-N
XLogP0.69
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonyl)ethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 3-[2-(benzenesulfonyl)ethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile (CID 36992601) is 3-[2-(benzenesulfonyl)ethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 3-[2-(benzenesulfonyl)ethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 3-[2-(benzenesulfonyl)ethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile is N#Cc1cn(C2CC2)c(=O)n(CCS(=O)(=O)c2ccccc2)c1=O.
What is the InChIKey of 3-[2-(benzenesulfonyl)ethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is SZSCNLXEBHVQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c17-10-12-11-19(13-6-7-13)16(21)18(15(12)20)8-9-24(22,23)14-4-2-1-3-5-14/h1-5,11,13H,6-9H2.
What are the key properties of 3-[2-(benzenesulfonyl)ethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile?
3-[2-(benzenesulfonyl)ethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 345.38 g/mol, XLogP of 0.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonyl)ethyl]-1-cyclopropyl-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 36992601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).