N-[3-acetamido-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide

C24H22Cl2N4O5S — CID 118023162

IUPACN-[3-acetamido-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide
SMILESCC(=O)NC1COc2ncc(NC(=O)c3c(Cl)cccc3Cl)cc2N(S(=O)(=O)c2cccc(C)c2)C1
InChIInChI=1S/C24H22Cl2N4O5S/c1-14-5-3-6-18(9-14)36(33,34)30-12-17(28-15(2)31)13-35-24-21(30)10-16(11-27-24)29-23(32)22-19(25)7-4-8-20(22)26/h3-11,17H,12-13H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyOWGLNZRFEFTJLS-UHFFFAOYSA-N
MW549.44 g/mol
LogP4.04
Rot. Bonds5

About N-[3-acetamido-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide

N-[3-acetamido-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide (PubChem CID 118023162) has the molecular formula C24H22Cl2N4O5S and a molecular weight of 549.44 g/mol. Its IUPAC name is N-[3-acetamido-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide.

Molecular Properties

Compound NameN-[3-acetamido-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide
PubChem CID118023162
Molecular FormulaC24H22Cl2N4O5S
Molecular Weight549.44 g/mol
Exact Mass548.07
IUPAC NameN-[3-acetamido-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide
SMILESCC(=O)NC1COc2ncc(NC(=O)c3c(Cl)cccc3Cl)cc2N(S(=O)(=O)c2cccc(C)c2)C1
InChIInChI=1S/C24H22Cl2N4O5S/c1-14-5-3-6-18(9-14)36(33,34)30-12-17(28-15(2)31)13-35-24-21(30)10-16(11-27-24)29-23(32)22-19(25)7-4-8-20(22)26/h3-11,17H,12-13H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyOWGLNZRFEFTJLS-UHFFFAOYSA-N
XLogP4.04
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.44
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-acetamido-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide 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 N-[3-acetamido-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide?
The IUPAC name of N-[3-acetamido-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide (CID 118023162) is N-[3-acetamido-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide.
What is the SMILES notation for N-[3-acetamido-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide?
The canonical SMILES for N-[3-acetamido-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide is CC(=O)NC1COc2ncc(NC(=O)c3c(Cl)cccc3Cl)cc2N(S(=O)(=O)c2cccc(C)c2)C1.
What is the InChIKey of N-[3-acetamido-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide?
The InChIKey is OWGLNZRFEFTJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O5S/c1-14-5-3-6-18(9-14)36(33,34)30-12-17(28-15(2)31)13-35-24-21(30)10-16(11-27-24)29-23(32)22-19(25)7-4-8-20(22)26/h3-11,17H,12-13H2,1-2H3,(H,28,31)(H,29,32).
What are the key properties of N-[3-acetamido-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide?
N-[3-acetamido-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide has a molecular weight of 549.44 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetamido-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,6-dichlorobenzamide is sourced from PubChem (CID 118023162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).