2-chloro-N-[4-chloro-3-(4-methyl-3,4-dihydropyridin-2-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide

C22H21Cl2N3O4S — CID 90130193

IUPAC2-chloro-N-[4-chloro-3-(4-methyl-3,4-dihydropyridin-2-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide
SMILESCC1C=CN=C(c2cc(NC(=O)c3ccc(N4CCOCS4(=O)=O)cc3Cl)ccc2Cl)C1
InChIInChI=1S/C22H21Cl2N3O4S/c1-14-6-7-25-21(10-14)18-11-15(2-5-19(18)23)26-22(28)17-4-3-16(12-20(17)24)27-8-9-31-13-32(27,29)30/h2-7,11-12,14H,8-10,13H2,1H3,(H,26,28)
InChIKeyADYMFICTAGJGQX-UHFFFAOYSA-N
MW494.40 g/mol
LogP4.71
Rot. Bonds4

About 2-chloro-N-[4-chloro-3-(4-methyl-3,4-dihydropyridin-2-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide

2-chloro-N-[4-chloro-3-(4-methyl-3,4-dihydropyridin-2-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide (PubChem CID 90130193) has the molecular formula C22H21Cl2N3O4S and a molecular weight of 494.40 g/mol. Its IUPAC name is 2-chloro-N-[4-chloro-3-(4-methyl-3,4-dihydropyridin-2-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-chloro-3-(4-methyl-3,4-dihydropyridin-2-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide
PubChem CID90130193
Molecular FormulaC22H21Cl2N3O4S
Molecular Weight494.40 g/mol
Exact Mass493.06
IUPAC Name2-chloro-N-[4-chloro-3-(4-methyl-3,4-dihydropyridin-2-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide
SMILESCC1C=CN=C(c2cc(NC(=O)c3ccc(N4CCOCS4(=O)=O)cc3Cl)ccc2Cl)C1
InChIInChI=1S/C22H21Cl2N3O4S/c1-14-6-7-25-21(10-14)18-11-15(2-5-19(18)23)26-22(28)17-4-3-16(12-20(17)24)27-8-9-31-13-32(27,29)30/h2-7,11-12,14H,8-10,13H2,1H3,(H,26,28)
InChIKeyADYMFICTAGJGQX-UHFFFAOYSA-N
XLogP4.71
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.40
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-chloro-N-[4-chloro-3-(4-methyl-3,4-dihydropyridin-2-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-chloro-3-(4-methyl-3,4-dihydropyridin-2-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide?
The IUPAC name of 2-chloro-N-[4-chloro-3-(4-methyl-3,4-dihydropyridin-2-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide (CID 90130193) is 2-chloro-N-[4-chloro-3-(4-methyl-3,4-dihydropyridin-2-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-chloro-3-(4-methyl-3,4-dihydropyridin-2-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide?
The canonical SMILES for 2-chloro-N-[4-chloro-3-(4-methyl-3,4-dihydropyridin-2-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide is CC1C=CN=C(c2cc(NC(=O)c3ccc(N4CCOCS4(=O)=O)cc3Cl)ccc2Cl)C1.
What is the InChIKey of 2-chloro-N-[4-chloro-3-(4-methyl-3,4-dihydropyridin-2-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide?
The InChIKey is ADYMFICTAGJGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O4S/c1-14-6-7-25-21(10-14)18-11-15(2-5-19(18)23)26-22(28)17-4-3-16(12-20(17)24)27-8-9-31-13-32(27,29)30/h2-7,11-12,14H,8-10,13H2,1H3,(H,26,28).
What are the key properties of 2-chloro-N-[4-chloro-3-(4-methyl-3,4-dihydropyridin-2-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide?
2-chloro-N-[4-chloro-3-(4-methyl-3,4-dihydropyridin-2-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide has a molecular weight of 494.40 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-chloro-3-(4-methyl-3,4-dihydropyridin-2-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide is sourced from PubChem (CID 90130193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).