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

C24H20Cl2N4O4S — CID 90117895

IUPAC2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2ccc3cnccc3n2)c1)c1ccc(N2CCOCS2(O)O)cc1Cl
InChIInChI=1S/C24H20Cl2N4O4S/c25-20-5-2-16(11-19(20)23-6-1-15-13-27-8-7-22(15)29-23)28-24(31)18-4-3-17(12-21(18)26)30-9-10-34-14-35(30,32)33/h1-8,11-13,32-33H,9-10,14H2,(H,28,31)
InChIKeyFGOAUYOMQGVZKG-UHFFFAOYSA-N
MW531.42 g/mol
LogP6.32
Rot. Bonds4

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

2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide (PubChem CID 90117895) has the molecular formula C24H20Cl2N4O4S and a molecular weight of 531.42 g/mol. Its IUPAC name is 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide
PubChem CID90117895
Molecular FormulaC24H20Cl2N4O4S
Molecular Weight531.42 g/mol
Exact Mass530.06
IUPAC Name2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2ccc3cnccc3n2)c1)c1ccc(N2CCOCS2(O)O)cc1Cl
InChIInChI=1S/C24H20Cl2N4O4S/c25-20-5-2-16(11-19(20)23-6-1-15-13-27-8-7-22(15)29-23)28-24(31)18-4-3-17(12-21(18)26)30-9-10-34-14-35(30,32)33/h1-8,11-13,32-33H,9-10,14H2,(H,28,31)
InChIKeyFGOAUYOMQGVZKG-UHFFFAOYSA-N
XLogP6.32
TPSA107.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.42
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide?
The IUPAC name of 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide (CID 90117895) is 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide?
The canonical SMILES for 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide is O=C(Nc1ccc(Cl)c(-c2ccc3cnccc3n2)c1)c1ccc(N2CCOCS2(O)O)cc1Cl.
What is the InChIKey of 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide?
The InChIKey is FGOAUYOMQGVZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N4O4S/c25-20-5-2-16(11-19(20)23-6-1-15-13-27-8-7-22(15)29-23)28-24(31)18-4-3-17(12-21(18)26)30-9-10-34-14-35(30,32)33/h1-8,11-13,32-33H,9-10,14H2,(H,28,31).
What are the key properties of 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide?
2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide has a molecular weight of 531.42 g/mol, XLogP of 6.32, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide is sourced from PubChem (CID 90117895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).