2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide

C25H21Cl2N3O4S — CID 90118058

IUPAC2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCOCS2(O)O)cc1Cl
InChIInChI=1S/C25H21Cl2N3O4S/c26-22-8-5-17(13-21(22)24-19-4-2-1-3-16(19)9-10-28-24)29-25(31)20-7-6-18(14-23(20)27)30-11-12-34-15-35(30,32)33/h1-10,13-14,32-33H,11-12,15H2,(H,29,31)
InChIKeyAFLBRKKWVDQWIA-UHFFFAOYSA-N
MW530.43 g/mol
LogP6.92
Rot. Bonds4

About 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide

2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide (PubChem CID 90118058) has the molecular formula C25H21Cl2N3O4S and a molecular weight of 530.43 g/mol. Its IUPAC name is 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide
PubChem CID90118058
Molecular FormulaC25H21Cl2N3O4S
Molecular Weight530.43 g/mol
Exact Mass529.06
IUPAC Name2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCOCS2(O)O)cc1Cl
InChIInChI=1S/C25H21Cl2N3O4S/c26-22-8-5-17(13-21(22)24-19-4-2-1-3-16(19)9-10-28-24)29-25(31)20-7-6-18(14-23(20)27)30-11-12-34-15-35(30,32)33/h1-10,13-14,32-33H,11-12,15H2,(H,29,31)
InChIKeyAFLBRKKWVDQWIA-UHFFFAOYSA-N
XLogP6.92
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.43
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide?
The IUPAC name of 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide (CID 90118058) is 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide.
What is the SMILES notation for 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide?
The canonical SMILES for 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide is O=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(N2CCOCS2(O)O)cc1Cl.
What is the InChIKey of 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide?
The InChIKey is AFLBRKKWVDQWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O4S/c26-22-8-5-17(13-21(22)24-19-4-2-1-3-16(19)9-10-28-24)29-25(31)20-7-6-18(14-23(20)27)30-11-12-34-15-35(30,32)33/h1-10,13-14,32-33H,11-12,15H2,(H,29,31).
What are the key properties of 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide?
2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide has a molecular weight of 530.43 g/mol, XLogP of 6.92, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide is sourced from PubChem (CID 90118058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).