2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)benzamide

C23H19Cl2N3O4S — CID 52943444

IUPAC2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2ccccn2)c1)c1ccc(C(=O)N2CCS(=O)(=O)CC2)cc1Cl
InChIInChI=1S/C23H19Cl2N3O4S/c24-19-7-5-16(14-18(19)21-3-1-2-8-26-21)27-22(29)17-6-4-15(13-20(17)25)23(30)28-9-11-33(31,32)12-10-28/h1-8,13-14H,9-12H2,(H,27,29)
InChIKeyMPOGLMKBTKSIMW-UHFFFAOYSA-N
MW504.40 g/mol
LogP4.18
Rot. Bonds4

About 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)benzamide

2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)benzamide (PubChem CID 52943444) has the molecular formula C23H19Cl2N3O4S and a molecular weight of 504.40 g/mol. Its IUPAC name is 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)benzamide
PubChem CID52943444
Molecular FormulaC23H19Cl2N3O4S
Molecular Weight504.40 g/mol
Exact Mass503.05
IUPAC Name2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2ccccn2)c1)c1ccc(C(=O)N2CCS(=O)(=O)CC2)cc1Cl
InChIInChI=1S/C23H19Cl2N3O4S/c24-19-7-5-16(14-18(19)21-3-1-2-8-26-21)27-22(29)17-6-4-15(13-20(17)25)23(30)28-9-11-33(31,32)12-10-28/h1-8,13-14H,9-12H2,(H,27,29)
InChIKeyMPOGLMKBTKSIMW-UHFFFAOYSA-N
XLogP4.18
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.40
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)benzamide?
The IUPAC name of 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)benzamide (CID 52943444) is 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)benzamide.
What is the SMILES notation for 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)benzamide?
The canonical SMILES for 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)benzamide is O=C(Nc1ccc(Cl)c(-c2ccccn2)c1)c1ccc(C(=O)N2CCS(=O)(=O)CC2)cc1Cl.
What is the InChIKey of 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)benzamide?
The InChIKey is MPOGLMKBTKSIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O4S/c24-19-7-5-16(14-18(19)21-3-1-2-8-26-21)27-22(29)17-6-4-15(13-20(17)25)23(30)28-9-11-33(31,32)12-10-28/h1-8,13-14H,9-12H2,(H,27,29).
What are the key properties of 2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)benzamide?
2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)benzamide has a molecular weight of 504.40 g/mol, XLogP of 4.18, 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-pyridin-2-ylphenyl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)benzamide is sourced from PubChem (CID 52943444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).