4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide

C24H22N4O5S2 — CID 90130155

IUPAC4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N3COCCS3(=O)=O)cc2)cc1-c1ccc2cnccc2n1
InChIInChI=1S/C24H22N4O5S2/c1-17-2-4-19(14-22(17)24-9-3-18-15-25-11-10-23(18)26-24)27-35(31,32)21-7-5-20(6-8-21)28-16-33-12-13-34(28,29)30/h2-11,14-15,27H,12-13,16H2,1H3
InChIKeyICJJHIXJBYSSGD-UHFFFAOYSA-N
MW510.60 g/mol
LogP3.53
Rot. Bonds5

About 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide

4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide (PubChem CID 90130155) has the molecular formula C24H22N4O5S2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide
PubChem CID90130155
Molecular FormulaC24H22N4O5S2
Molecular Weight510.60 g/mol
Exact Mass510.10
IUPAC Name4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N3COCCS3(=O)=O)cc2)cc1-c1ccc2cnccc2n1
InChIInChI=1S/C24H22N4O5S2/c1-17-2-4-19(14-22(17)24-9-3-18-15-25-11-10-23(18)26-24)27-35(31,32)21-7-5-20(6-8-21)28-16-33-12-13-34(28,29)30/h2-11,14-15,27H,12-13,16H2,1H3
InChIKeyICJJHIXJBYSSGD-UHFFFAOYSA-N
XLogP3.53
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide (CID 90130155) is 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(N3COCCS3(=O)=O)cc2)cc1-c1ccc2cnccc2n1.
What is the InChIKey of 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide?
The InChIKey is ICJJHIXJBYSSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5S2/c1-17-2-4-19(14-22(17)24-9-3-18-15-25-11-10-23(18)26-24)27-35(31,32)21-7-5-20(6-8-21)28-16-33-12-13-34(28,29)30/h2-11,14-15,27H,12-13,16H2,1H3.
What are the key properties of 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide?
4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide has a molecular weight of 510.60 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 90130155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).