3-chloro-4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylsulfonyl)benzonitrile

C14H11ClN4O2S — CID 173160215

IUPAC3-chloro-4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylsulfonyl)benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCc3cncnc3C2)c(Cl)c1
InChIInChI=1S/C14H11ClN4O2S/c15-12-5-10(6-16)1-2-14(12)22(20,21)19-4-3-11-7-17-9-18-13(11)8-19/h1-2,5,7,9H,3-4,8H2
InChIKeyVQFIXRYXNIEMAS-UHFFFAOYSA-N
MW334.79 g/mol
LogP1.75
Rot. Bonds2

About 3-chloro-4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylsulfonyl)benzonitrile

3-chloro-4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylsulfonyl)benzonitrile (PubChem CID 173160215) has the molecular formula C14H11ClN4O2S and a molecular weight of 334.79 g/mol. Its IUPAC name is 3-chloro-4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylsulfonyl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylsulfonyl)benzonitrile
PubChem CID173160215
Molecular FormulaC14H11ClN4O2S
Molecular Weight334.79 g/mol
Exact Mass334.03
IUPAC Name3-chloro-4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylsulfonyl)benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCc3cncnc3C2)c(Cl)c1
InChIInChI=1S/C14H11ClN4O2S/c15-12-5-10(6-16)1-2-14(12)22(20,21)19-4-3-11-7-17-9-18-13(11)8-19/h1-2,5,7,9H,3-4,8H2
InChIKeyVQFIXRYXNIEMAS-UHFFFAOYSA-N
XLogP1.75
TPSA86.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.79
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylsulfonyl)benzonitrile?
The IUPAC name of 3-chloro-4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylsulfonyl)benzonitrile (CID 173160215) is 3-chloro-4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylsulfonyl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylsulfonyl)benzonitrile?
The canonical SMILES for 3-chloro-4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylsulfonyl)benzonitrile is N#Cc1ccc(S(=O)(=O)N2CCc3cncnc3C2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylsulfonyl)benzonitrile?
The InChIKey is VQFIXRYXNIEMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O2S/c15-12-5-10(6-16)1-2-14(12)22(20,21)19-4-3-11-7-17-9-18-13(11)8-19/h1-2,5,7,9H,3-4,8H2.
What are the key properties of 3-chloro-4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylsulfonyl)benzonitrile?
3-chloro-4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylsulfonyl)benzonitrile has a molecular weight of 334.79 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-ylsulfonyl)benzonitrile is sourced from PubChem (CID 173160215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).