N-(4-chloro-3-pyridin-2-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide

C21H19ClFN3O4S — CID 90117837

IUPACN-(4-chloro-3-pyridin-2-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide
SMILESO=C(Nc1ccc(Cl)c(-c2ccccn2)c1)c1ccc(N2CCOCS2(O)O)cc1F
InChIInChI=1S/C21H19ClFN3O4S/c22-18-7-4-14(11-17(18)20-3-1-2-8-24-20)25-21(27)16-6-5-15(12-19(16)23)26-9-10-30-13-31(26,28)29/h1-8,11-12,28-29H,9-10,13H2,(H,25,27)
InChIKeyQJXSPKULICYZAY-UHFFFAOYSA-N
MW463.92 g/mol
LogP5.25
Rot. Bonds4

About N-(4-chloro-3-pyridin-2-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide

N-(4-chloro-3-pyridin-2-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide (PubChem CID 90117837) has the molecular formula C21H19ClFN3O4S and a molecular weight of 463.92 g/mol. Its IUPAC name is N-(4-chloro-3-pyridin-2-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-(4-chloro-3-pyridin-2-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide
PubChem CID90117837
Molecular FormulaC21H19ClFN3O4S
Molecular Weight463.92 g/mol
Exact Mass463.08
IUPAC NameN-(4-chloro-3-pyridin-2-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide
SMILESO=C(Nc1ccc(Cl)c(-c2ccccn2)c1)c1ccc(N2CCOCS2(O)O)cc1F
InChIInChI=1S/C21H19ClFN3O4S/c22-18-7-4-14(11-17(18)20-3-1-2-8-24-20)25-21(27)16-6-5-15(12-19(16)23)26-9-10-30-13-31(26,28)29/h1-8,11-12,28-29H,9-10,13H2,(H,25,27)
InChIKeyQJXSPKULICYZAY-UHFFFAOYSA-N
XLogP5.25
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.92
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide?
The IUPAC name of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide (CID 90117837) is N-(4-chloro-3-pyridin-2-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide.
What is the SMILES notation for N-(4-chloro-3-pyridin-2-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide?
The canonical SMILES for N-(4-chloro-3-pyridin-2-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide is O=C(Nc1ccc(Cl)c(-c2ccccn2)c1)c1ccc(N2CCOCS2(O)O)cc1F.
What is the InChIKey of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide?
The InChIKey is QJXSPKULICYZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O4S/c22-18-7-4-14(11-17(18)20-3-1-2-8-24-20)25-21(27)16-6-5-15(12-19(16)23)26-9-10-30-13-31(26,28)29/h1-8,11-12,28-29H,9-10,13H2,(H,25,27).
What are the key properties of N-(4-chloro-3-pyridin-2-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide?
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide has a molecular weight of 463.92 g/mol, XLogP of 5.25, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-pyridin-2-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)-2-fluorobenzamide is sourced from PubChem (CID 90117837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).