1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane

C22H24N2O4S2 — CID 1460183

IUPAC1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1
InChIInChI=1S/C22H24N2O4S2/c1-18-7-10-21(11-8-18)29(25,26)23-13-4-14-24(16-15-23)30(27,28)22-12-9-19-5-2-3-6-20(19)17-22/h2-3,5-12,17H,4,13-16H2,1H3
InChIKeyMCSWAMRQUGVYPC-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.23
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane

1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane (PubChem CID 1460183) has the molecular formula C22H24N2O4S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane
PubChem CID1460183
Molecular FormulaC22H24N2O4S2
Molecular Weight444.58 g/mol
Exact Mass444.12
IUPAC Name1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1
InChIInChI=1S/C22H24N2O4S2/c1-18-7-10-21(11-8-18)29(25,26)23-13-4-14-24(16-15-23)30(27,28)22-12-9-19-5-2-3-6-20(19)17-22/h2-3,5-12,17H,4,13-16H2,1H3
InChIKeyMCSWAMRQUGVYPC-UHFFFAOYSA-N
XLogP3.23
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane 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 1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane (CID 1460183) is 1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane is Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane?
The InChIKey is MCSWAMRQUGVYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S2/c1-18-7-10-21(11-8-18)29(25,26)23-13-4-14-24(16-15-23)30(27,28)22-12-9-19-5-2-3-6-20(19)17-22/h2-3,5-12,17H,4,13-16H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane?
1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane has a molecular weight of 444.58 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfonyl-1,4-diazepane is sourced from PubChem (CID 1460183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).