4-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide

C20H23Cl2N3O3S — CID 2795810

IUPAC4-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)N2CCCN(Cc3ccc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C20H23Cl2N3O3S/c1-15-3-7-18(8-4-15)29(27,28)23-20(26)25-10-2-9-24(11-12-25)14-16-5-6-17(21)13-19(16)22/h3-8,13H,2,9-12,14H2,1H3,(H,23,26)
InChIKeyVQODPJUBUQFZID-UHFFFAOYSA-N
MW456.40 g/mol
LogP3.91
Rot. Bonds4

About 4-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide

4-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide (PubChem CID 2795810) has the molecular formula C20H23Cl2N3O3S and a molecular weight of 456.40 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
PubChem CID2795810
Molecular FormulaC20H23Cl2N3O3S
Molecular Weight456.40 g/mol
Exact Mass455.08
IUPAC Name4-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)N2CCCN(Cc3ccc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C20H23Cl2N3O3S/c1-15-3-7-18(8-4-15)29(27,28)23-20(26)25-10-2-9-24(11-12-25)14-16-5-6-17(21)13-19(16)22/h3-8,13H,2,9-12,14H2,1H3,(H,23,26)
InChIKeyVQODPJUBUQFZID-UHFFFAOYSA-N
XLogP3.91
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide 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 4-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide (CID 2795810) is 4-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide is Cc1ccc(S(=O)(=O)NC(=O)N2CCCN(Cc3ccc(Cl)cc3Cl)CC2)cc1.
What is the InChIKey of 4-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide?
The InChIKey is VQODPJUBUQFZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O3S/c1-15-3-7-18(8-4-15)29(27,28)23-20(26)25-10-2-9-24(11-12-25)14-16-5-6-17(21)13-19(16)22/h3-8,13H,2,9-12,14H2,1H3,(H,23,26).
What are the key properties of 4-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide?
4-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide has a molecular weight of 456.40 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)methyl]-N-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 2795810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).