2-chloro-N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide

C24H18Cl2N4O4S — CID 90117764

IUPAC2-chloro-N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2nccc3ncccc23)c1)c1ccc(N2CCOCS2(=O)=O)cc1Cl
InChIInChI=1S/C24H18Cl2N4O4S/c25-20-6-3-15(12-19(20)23-18-2-1-8-27-22(18)7-9-28-23)29-24(31)17-5-4-16(13-21(17)26)30-10-11-34-14-35(30,32)33/h1-9,12-13H,10-11,14H2,(H,29,31)
InChIKeyCBHMOWYUMKCJNK-UHFFFAOYSA-N
MW529.41 g/mol
LogP4.98
Rot. Bonds4

About 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide

2-chloro-N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide (PubChem CID 90117764) has the molecular formula C24H18Cl2N4O4S and a molecular weight of 529.41 g/mol. Its IUPAC name is 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide
PubChem CID90117764
Molecular FormulaC24H18Cl2N4O4S
Molecular Weight529.41 g/mol
Exact Mass528.04
IUPAC Name2-chloro-N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2nccc3ncccc23)c1)c1ccc(N2CCOCS2(=O)=O)cc1Cl
InChIInChI=1S/C24H18Cl2N4O4S/c25-20-6-3-15(12-19(20)23-18-2-1-8-27-22(18)7-9-28-23)29-24(31)17-5-4-16(13-21(17)26)30-10-11-34-14-35(30,32)33/h1-9,12-13H,10-11,14H2,(H,29,31)
InChIKeyCBHMOWYUMKCJNK-UHFFFAOYSA-N
XLogP4.98
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.41
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide?
The IUPAC name of 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide (CID 90117764) is 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide?
The canonical SMILES for 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide is O=C(Nc1ccc(Cl)c(-c2nccc3ncccc23)c1)c1ccc(N2CCOCS2(=O)=O)cc1Cl.
What is the InChIKey of 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide?
The InChIKey is CBHMOWYUMKCJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N4O4S/c25-20-6-3-15(12-19(20)23-18-2-1-8-27-22(18)7-9-28-23)29-24(31)17-5-4-16(13-21(17)26)30-10-11-34-14-35(30,32)33/h1-9,12-13H,10-11,14H2,(H,29,31).
What are the key properties of 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide?
2-chloro-N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide has a molecular weight of 529.41 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide is sourced from PubChem (CID 90117764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).