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N-[4-chloro-3-(4-cyano-2-pyridinyl)phenyl]-4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzamide;methoxymethane

C24H23ClN4O4S — CID 144621624

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-chloro-3-(4-cyano-2-pyridinyl)phenyl]-4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzamide;methoxymethane
SMILESCOC.N#Cc1ccnc(-c2cc(NC(=O)c3ccc(N4COCCS4=O)cc3)ccc2Cl)c1
InChIInChI=1S/C22H17ClN4O3S.C2H6O/c23-20-6-3-17(12-19(20)21-11-15(13-24)7-8-25-21)26-22(28)16-1-4-18(5-2-16)27-14-30-9-10-31(27)29;1-3-2/h1-8,11-12H,9-10,14H2,(H,26,28);1-2H3
InChIKeyCFFKJALZKKUOPX-UHFFFAOYSA-N
MW498.99 g/mol
LogP4.25
Rot. Bonds4

About N-[4-chloro-3-(4-cyano-2-pyridinyl)phenyl]-4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzamide;methoxymethane

N-[4-chloro-3-(4-cyano-2-pyridinyl)phenyl]-4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzamide;methoxymethane (PubChem CID 144621624) has the molecular formula C24H23ClN4O4S and a molecular weight of 498.99 g/mol. Its IUPAC name is N-[4-chloro-3-(4-cyano-2-pyridinyl)phenyl]-4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzamide;methoxymethane.

Molecular Properties

Compound NameN-[4-chloro-3-(4-cyano-2-pyridinyl)phenyl]-4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzamide;methoxymethane
PubChem CID144621624
Molecular FormulaC24H23ClN4O4S
Molecular Weight498.99 g/mol
Exact Mass498.11
IUPAC NameN-[4-chloro-3-(4-cyano-2-pyridinyl)phenyl]-4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzamide;methoxymethane
SMILESCOC.N#Cc1ccnc(-c2cc(NC(=O)c3ccc(N4COCCS4=O)cc3)ccc2Cl)c1
InChIInChI=1S/C22H17ClN4O3S.C2H6O/c23-20-6-3-17(12-19(20)21-11-15(13-24)7-8-25-21)26-22(28)16-1-4-18(5-2-16)27-14-30-9-10-31(27)29;1-3-2/h1-8,11-12H,9-10,14H2,(H,26,28);1-2H3
InChIKeyCFFKJALZKKUOPX-UHFFFAOYSA-N
XLogP4.25
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(4-cyano-2-pyridinyl)phenyl]-4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzamide;methoxymethane?
The IUPAC name of N-[4-chloro-3-(4-cyano-2-pyridinyl)phenyl]-4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzamide;methoxymethane (CID 144621624) is N-[4-chloro-3-(4-cyano-2-pyridinyl)phenyl]-4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzamide;methoxymethane.
What is the SMILES notation for N-[4-chloro-3-(4-cyano-2-pyridinyl)phenyl]-4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzamide;methoxymethane?
The canonical SMILES for N-[4-chloro-3-(4-cyano-2-pyridinyl)phenyl]-4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzamide;methoxymethane is COC.N#Cc1ccnc(-c2cc(NC(=O)c3ccc(N4COCCS4=O)cc3)ccc2Cl)c1.
What is the InChIKey of N-[4-chloro-3-(4-cyano-2-pyridinyl)phenyl]-4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzamide;methoxymethane?
The InChIKey is CFFKJALZKKUOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3S.C2H6O/c23-20-6-3-17(12-19(20)21-11-15(13-24)7-8-25-21)26-22(28)16-1-4-18(5-2-16)27-14-30-9-10-31(27)29;1-3-2/h1-8,11-12H,9-10,14H2,(H,26,28);1-2H3.
What are the key properties of N-[4-chloro-3-(4-cyano-2-pyridinyl)phenyl]-4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzamide;methoxymethane?
N-[4-chloro-3-(4-cyano-2-pyridinyl)phenyl]-4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzamide;methoxymethane has a molecular weight of 498.99 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(4-cyano-2-pyridinyl)phenyl]-4-(4-oxo-1,4,3-oxathiazinan-3-yl)benzamide;methoxymethane is sourced from PubChem (CID 144621624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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