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

C27H21Cl2N3O4S — CID 70824586

IUPAC2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(C(=O)N2CCS(=O)(=O)CC2)cc1Cl
InChIInChI=1S/C27H21Cl2N3O4S/c28-23-8-6-19(16-22(23)25-20-4-2-1-3-17(20)9-10-30-25)31-26(33)21-7-5-18(15-24(21)29)27(34)32-11-13-37(35,36)14-12-32/h1-10,15-16H,11-14H2,(H,31,33)
InChIKeyDUQDAZDCCSMQKM-UHFFFAOYSA-N
MW554.46 g/mol
LogP5.33
Rot. Bonds4

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

2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)benzamide (PubChem CID 70824586) has the molecular formula C27H21Cl2N3O4S and a molecular weight of 554.46 g/mol. Its IUPAC name is 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)benzamide
PubChem CID70824586
Molecular FormulaC27H21Cl2N3O4S
Molecular Weight554.46 g/mol
Exact Mass553.06
IUPAC Name2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)benzamide
SMILESO=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(C(=O)N2CCS(=O)(=O)CC2)cc1Cl
InChIInChI=1S/C27H21Cl2N3O4S/c28-23-8-6-19(16-22(23)25-20-4-2-1-3-17(20)9-10-30-25)31-26(33)21-7-5-18(15-24(21)29)27(34)32-11-13-37(35,36)14-12-32/h1-10,15-16H,11-14H2,(H,31,33)
InChIKeyDUQDAZDCCSMQKM-UHFFFAOYSA-N
XLogP5.33
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.46
LogP ≤ 55.33
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-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)benzamide?
The IUPAC name of 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)benzamide (CID 70824586) is 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)benzamide.
What is the SMILES notation for 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)benzamide?
The canonical SMILES for 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)benzamide is O=C(Nc1ccc(Cl)c(-c2nccc3ccccc23)c1)c1ccc(C(=O)N2CCS(=O)(=O)CC2)cc1Cl.
What is the InChIKey of 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)benzamide?
The InChIKey is DUQDAZDCCSMQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N3O4S/c28-23-8-6-19(16-22(23)25-20-4-2-1-3-17(20)9-10-30-25)31-26(33)21-7-5-18(15-24(21)29)27(34)32-11-13-37(35,36)14-12-32/h1-10,15-16H,11-14H2,(H,31,33).
What are the key properties of 2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)benzamide?
2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)benzamide has a molecular weight of 554.46 g/mol, XLogP of 5.33, 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-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)benzamide is sourced from PubChem (CID 70824586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).