2-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]benzonitrile

C15H8ClN3O4S — CID 18971468

IUPAC2-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]benzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)n1c(=O)[nH]c2cc(Cl)ccc2c1=O
InChIInChI=1S/C15H8ClN3O4S/c16-10-5-6-11-12(7-10)18-15(21)19(14(11)20)24(22,23)13-4-2-1-3-9(13)8-17/h1-7H,(H,18,21)
InChIKeyQGDGCZRYNZDDEP-UHFFFAOYSA-N
MW361.77 g/mol
LogP1.45
Rot. Bonds2

About 2-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]benzonitrile

2-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]benzonitrile (PubChem CID 18971468) has the molecular formula C15H8ClN3O4S and a molecular weight of 361.77 g/mol. Its IUPAC name is 2-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]benzonitrile.

Molecular Properties

Compound Name2-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]benzonitrile
PubChem CID18971468
Molecular FormulaC15H8ClN3O4S
Molecular Weight361.77 g/mol
Exact Mass360.99
IUPAC Name2-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]benzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)n1c(=O)[nH]c2cc(Cl)ccc2c1=O
InChIInChI=1S/C15H8ClN3O4S/c16-10-5-6-11-12(7-10)18-15(21)19(14(11)20)24(22,23)13-4-2-1-3-9(13)8-17/h1-7H,(H,18,21)
InChIKeyQGDGCZRYNZDDEP-UHFFFAOYSA-N
XLogP1.45
TPSA112.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.77
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]benzonitrile?
The IUPAC name of 2-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]benzonitrile (CID 18971468) is 2-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]benzonitrile.
What is the SMILES notation for 2-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]benzonitrile?
The canonical SMILES for 2-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]benzonitrile is N#Cc1ccccc1S(=O)(=O)n1c(=O)[nH]c2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]benzonitrile?
The InChIKey is QGDGCZRYNZDDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClN3O4S/c16-10-5-6-11-12(7-10)18-15(21)19(14(11)20)24(22,23)13-4-2-1-3-9(13)8-17/h1-7H,(H,18,21).
What are the key properties of 2-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]benzonitrile?
2-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]benzonitrile has a molecular weight of 361.77 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]benzonitrile is sourced from PubChem (CID 18971468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).