3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-7-methyl-1,8-naphthyridin-4-one

C22H17ClN2O3S — CID 50793152

IUPAC3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-7-methyl-1,8-naphthyridin-4-one
SMILESCc1ccc2c(=O)c(S(=O)(=O)c3ccccc3)cn(Cc3cccc(Cl)c3)c2n1
InChIInChI=1S/C22H17ClN2O3S/c1-15-10-11-19-21(26)20(29(27,28)18-8-3-2-4-9-18)14-25(22(19)24-15)13-16-6-5-7-17(23)12-16/h2-12,14H,13H2,1H3
InChIKeyYJFIAFFJVAUWGU-UHFFFAOYSA-N
MW424.91 g/mol
LogP4.24
Rot. Bonds4

About 3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-7-methyl-1,8-naphthyridin-4-one

3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-7-methyl-1,8-naphthyridin-4-one (PubChem CID 50793152) has the molecular formula C22H17ClN2O3S and a molecular weight of 424.91 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-7-methyl-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-7-methyl-1,8-naphthyridin-4-one
PubChem CID50793152
Molecular FormulaC22H17ClN2O3S
Molecular Weight424.91 g/mol
Exact Mass424.06
IUPAC Name3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-7-methyl-1,8-naphthyridin-4-one
SMILESCc1ccc2c(=O)c(S(=O)(=O)c3ccccc3)cn(Cc3cccc(Cl)c3)c2n1
InChIInChI=1S/C22H17ClN2O3S/c1-15-10-11-19-21(26)20(29(27,28)18-8-3-2-4-9-18)14-25(22(19)24-15)13-16-6-5-7-17(23)12-16/h2-12,14H,13H2,1H3
InChIKeyYJFIAFFJVAUWGU-UHFFFAOYSA-N
XLogP4.24
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-7-methyl-1,8-naphthyridin-4-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-7-methyl-1,8-naphthyridin-4-one (CID 50793152) is 3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-7-methyl-1,8-naphthyridin-4-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-7-methyl-1,8-naphthyridin-4-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-7-methyl-1,8-naphthyridin-4-one is Cc1ccc2c(=O)c(S(=O)(=O)c3ccccc3)cn(Cc3cccc(Cl)c3)c2n1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-7-methyl-1,8-naphthyridin-4-one?
The InChIKey is YJFIAFFJVAUWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O3S/c1-15-10-11-19-21(26)20(29(27,28)18-8-3-2-4-9-18)14-25(22(19)24-15)13-16-6-5-7-17(23)12-16/h2-12,14H,13H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-7-methyl-1,8-naphthyridin-4-one?
3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-7-methyl-1,8-naphthyridin-4-one has a molecular weight of 424.91 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-7-methyl-1,8-naphthyridin-4-one is sourced from PubChem (CID 50793152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).