3-chloro-N-[8-chloro-6-(4-fluorophenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide

C20H15Cl2FN4O3S — CID 69483191

IUPAC3-chloro-N-[8-chloro-6-(4-fluorophenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
SMILESO=C(NC1=NCC2=CN(S(=O)(=O)c3ccc(F)cc3)CC(Cl)C2=N1)c1cccc(Cl)c1
InChIInChI=1S/C20H15Cl2FN4O3S/c21-14-3-1-2-12(8-14)19(28)26-20-24-9-13-10-27(11-17(22)18(13)25-20)31(29,30)16-6-4-15(23)5-7-16/h1-8,10,17H,9,11H2,(H,24,26,28)
InChIKeyRKJYRUWWHDSCHW-UHFFFAOYSA-N
MW481.34 g/mol
LogP3.22
Rot. Bonds3

About 3-chloro-N-[8-chloro-6-(4-fluorophenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide

3-chloro-N-[8-chloro-6-(4-fluorophenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide (PubChem CID 69483191) has the molecular formula C20H15Cl2FN4O3S and a molecular weight of 481.34 g/mol. Its IUPAC name is 3-chloro-N-[8-chloro-6-(4-fluorophenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[8-chloro-6-(4-fluorophenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
PubChem CID69483191
Molecular FormulaC20H15Cl2FN4O3S
Molecular Weight481.34 g/mol
Exact Mass480.02
IUPAC Name3-chloro-N-[8-chloro-6-(4-fluorophenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
SMILESO=C(NC1=NCC2=CN(S(=O)(=O)c3ccc(F)cc3)CC(Cl)C2=N1)c1cccc(Cl)c1
InChIInChI=1S/C20H15Cl2FN4O3S/c21-14-3-1-2-12(8-14)19(28)26-20-24-9-13-10-27(11-17(22)18(13)25-20)31(29,30)16-6-4-15(23)5-7-16/h1-8,10,17H,9,11H2,(H,24,26,28)
InChIKeyRKJYRUWWHDSCHW-UHFFFAOYSA-N
XLogP3.22
TPSA91.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-chlorophenyl)sulfonyl-5-fluoro-2-oxopyrimidin-4-yl]benzamide
CID 58138428
N-(6-benzylsulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide
CID 69480785
2-fluoro-N-[6-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
CID 69480811
3-fluoro-N-[6-(4-methylphenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
CID 69480949
3-chloro-N-[6-(2-chloro-6-fluorobenzoyl)-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
CID 69481890
3,5-dichloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
CID 69482616
3,5-dichloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
CID 69482618
N-[6-(2-chlorophenyl)sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]-3-fluorobenzamide
CID 69482625
N-[6-(2-chlorophenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]-3-fluorobenzamide
CID 69482627
4-chloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
CID 69483199
4-chloro-N-[6-[2-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
CID 69483201
3,4-dichloro-N-[6-(2,4,6-trimethylphenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
CID 69481921

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[8-chloro-6-(4-fluorophenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
The IUPAC name of 3-chloro-N-[8-chloro-6-(4-fluorophenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide (CID 69483191) is 3-chloro-N-[8-chloro-6-(4-fluorophenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[8-chloro-6-(4-fluorophenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
The canonical SMILES for 3-chloro-N-[8-chloro-6-(4-fluorophenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide is O=C(NC1=NCC2=CN(S(=O)(=O)c3ccc(F)cc3)CC(Cl)C2=N1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[8-chloro-6-(4-fluorophenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
The InChIKey is RKJYRUWWHDSCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2FN4O3S/c21-14-3-1-2-12(8-14)19(28)26-20-24-9-13-10-27(11-17(22)18(13)25-20)31(29,30)16-6-4-15(23)5-7-16/h1-8,10,17H,9,11H2,(H,24,26,28).
What are the key properties of 3-chloro-N-[8-chloro-6-(4-fluorophenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
3-chloro-N-[8-chloro-6-(4-fluorophenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide has a molecular weight of 481.34 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[8-chloro-6-(4-fluorophenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 69483191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).