2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide

C26H23ClN4O3S — CID 90130046

IUPAC2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3CCCCS3(=O)=O)cc2Cl)cc1-c1ncc2ccccc2n1
InChIInChI=1S/C26H23ClN4O3S/c1-17-8-9-19(14-22(17)25-28-16-18-6-2-3-7-24(18)30-25)29-26(32)21-11-10-20(15-23(21)27)31-12-4-5-13-35(31,33)34/h2-3,6-11,14-16H,4-5,12-13H2,1H3,(H,29,32)
InChIKeyMTSDFPNUDBHPJK-UHFFFAOYSA-N
MW507.02 g/mol
LogP5.44
Rot. Bonds4

About 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide

2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide (PubChem CID 90130046) has the molecular formula C26H23ClN4O3S and a molecular weight of 507.02 g/mol. Its IUPAC name is 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide.

Molecular Properties

Compound Name2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide
PubChem CID90130046
Molecular FormulaC26H23ClN4O3S
Molecular Weight507.02 g/mol
Exact Mass506.12
IUPAC Name2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3CCCCS3(=O)=O)cc2Cl)cc1-c1ncc2ccccc2n1
InChIInChI=1S/C26H23ClN4O3S/c1-17-8-9-19(14-22(17)25-28-16-18-6-2-3-7-24(18)30-25)29-26(32)21-11-10-20(15-23(21)27)31-12-4-5-13-35(31,33)34/h2-3,6-11,14-16H,4-5,12-13H2,1H3,(H,29,32)
InChIKeyMTSDFPNUDBHPJK-UHFFFAOYSA-N
XLogP5.44
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.02
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide?
The IUPAC name of 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide (CID 90130046) is 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide.
What is the SMILES notation for 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide?
The canonical SMILES for 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide is Cc1ccc(NC(=O)c2ccc(N3CCCCS3(=O)=O)cc2Cl)cc1-c1ncc2ccccc2n1.
What is the InChIKey of 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide?
The InChIKey is MTSDFPNUDBHPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3S/c1-17-8-9-19(14-22(17)25-28-16-18-6-2-3-7-24(18)30-25)29-26(32)21-11-10-20(15-23(21)27)31-12-4-5-13-35(31,33)34/h2-3,6-11,14-16H,4-5,12-13H2,1H3,(H,29,32).
What are the key properties of 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide?
2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide has a molecular weight of 507.02 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide is sourced from PubChem (CID 90130046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).