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

C21H17ClFN3O4S — CID 90130452

IUPACN-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2ccc(F)cn2)c1)c1ccc(N2COCCS2(=O)=O)cc1
InChIInChI=1S/C21H17ClFN3O4S/c22-19-7-4-16(11-18(19)20-8-3-15(23)12-24-20)25-21(27)14-1-5-17(6-2-14)26-13-30-9-10-31(26,28)29/h1-8,11-12H,9-10,13H2,(H,25,27)
InChIKeyOFEDVHUEYJRGQE-UHFFFAOYSA-N
MW461.90 g/mol
LogP3.92
Rot. Bonds4

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

N-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide (PubChem CID 90130452) has the molecular formula C21H17ClFN3O4S and a molecular weight of 461.90 g/mol. Its IUPAC name is N-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide
PubChem CID90130452
Molecular FormulaC21H17ClFN3O4S
Molecular Weight461.90 g/mol
Exact Mass461.06
IUPAC NameN-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2ccc(F)cn2)c1)c1ccc(N2COCCS2(=O)=O)cc1
InChIInChI=1S/C21H17ClFN3O4S/c22-19-7-4-16(11-18(19)20-8-3-15(23)12-24-20)25-21(27)14-1-5-17(6-2-14)26-13-30-9-10-31(26,28)29/h1-8,11-12H,9-10,13H2,(H,25,27)
InChIKeyOFEDVHUEYJRGQE-UHFFFAOYSA-N
XLogP3.92
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.90
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide
CID 118463107
N-[4-chloro-3-(4-fluoro-2-pyridinyl)phenyl]-4-(1,1-dioxothiazepan-2-yl)benzamide
CID 118463038
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 90130539
N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide;2-chloro-N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide;3-chloro-N-[2-chloro-5-[[4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzoyl]amino]phenyl]benzamide;N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide
CID 160823323
N-[4-chloro-3-(4-methyl-2-pyridinyl)phenyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 118462952
N-(3-benzamido-4-chlorophenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide
CID 90130358
4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide
CID 90129985
2-chloro-N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide
CID 118463112
N-(4-chloro-3-quinolin-2-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide
CID 118463138
N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide
CID 90130329
N-(3-chloro-4-fluorophenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 51246208
N-[2-chloro-5-[[4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzoyl]amino]phenyl]-3-fluorobenzamide
CID 118463080

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide?
The IUPAC name of N-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide (CID 90130452) is N-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide.
What is the SMILES notation for N-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide?
The canonical SMILES for N-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide is O=C(Nc1ccc(Cl)c(-c2ccc(F)cn2)c1)c1ccc(N2COCCS2(=O)=O)cc1.
What is the InChIKey of N-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide?
The InChIKey is OFEDVHUEYJRGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O4S/c22-19-7-4-16(11-18(19)20-8-3-15(23)12-24-20)25-21(27)14-1-5-17(6-2-14)26-13-30-9-10-31(26,28)29/h1-8,11-12H,9-10,13H2,(H,25,27).
What are the key properties of N-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide?
N-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide has a molecular weight of 461.90 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide is sourced from PubChem (CID 90130452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).