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

C24H21ClN4O5S2 — CID 90129892

IUPAC2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N3CCOCS3(=O)=O)cc2Cl)cc1-c1ccc2cnccc2n1
InChIInChI=1S/C24H21ClN4O5S2/c1-16-2-4-18(12-20(16)23-6-3-17-14-26-9-8-22(17)27-23)28-36(32,33)24-7-5-19(13-21(24)25)29-10-11-34-15-35(29,30)31/h2-9,12-14,28H,10-11,15H2,1H3
InChIKeyBKVZWKPNXDSRRR-UHFFFAOYSA-N
MW545.04 g/mol
LogP4.18
Rot. Bonds5

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

2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide (PubChem CID 90129892) has the molecular formula C24H21ClN4O5S2 and a molecular weight of 545.04 g/mol. Its IUPAC name is 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide
PubChem CID90129892
Molecular FormulaC24H21ClN4O5S2
Molecular Weight545.04 g/mol
Exact Mass544.06
IUPAC Name2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N3CCOCS3(=O)=O)cc2Cl)cc1-c1ccc2cnccc2n1
InChIInChI=1S/C24H21ClN4O5S2/c1-16-2-4-18(12-20(16)23-6-3-17-14-26-9-8-22(17)27-23)28-36(32,33)24-7-5-19(13-21(24)25)29-10-11-34-15-35(29,30)31/h2-9,12-14,28H,10-11,15H2,1H3
InChIKeyBKVZWKPNXDSRRR-UHFFFAOYSA-N
XLogP4.18
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.04
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide (CID 90129892) is 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(N3CCOCS3(=O)=O)cc2Cl)cc1-c1ccc2cnccc2n1.
What is the InChIKey of 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide?
The InChIKey is BKVZWKPNXDSRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O5S2/c1-16-2-4-18(12-20(16)23-6-3-17-14-26-9-8-22(17)27-23)28-36(32,33)24-7-5-19(13-21(24)25)29-10-11-34-15-35(29,30)31/h2-9,12-14,28H,10-11,15H2,1H3.
What are the key properties of 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide?
2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide has a molecular weight of 545.04 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 90129892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).