1-benzyl-4-(4-propylphenyl)sulfonyl-1,4-diazepane

C21H28N2O2S — CID 3870068

IUPAC1-benzyl-4-(4-propylphenyl)sulfonyl-1,4-diazepane
SMILESCCCc1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H28N2O2S/c1-2-7-19-10-12-21(13-11-19)26(24,25)23-15-6-14-22(16-17-23)18-20-8-4-3-5-9-20/h3-5,8-13H,2,6-7,14-18H2,1H3
InChIKeyXDTIHXAWZAGGEC-UHFFFAOYSA-N
MW372.53 g/mol
LogP3.54
Rot. Bonds6

About 1-benzyl-4-(4-propylphenyl)sulfonyl-1,4-diazepane

1-benzyl-4-(4-propylphenyl)sulfonyl-1,4-diazepane (PubChem CID 3870068) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 1-benzyl-4-(4-propylphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-benzyl-4-(4-propylphenyl)sulfonyl-1,4-diazepane
PubChem CID3870068
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name1-benzyl-4-(4-propylphenyl)sulfonyl-1,4-diazepane
SMILESCCCc1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H28N2O2S/c1-2-7-19-10-12-21(13-11-19)26(24,25)23-15-6-14-22(16-17-23)18-20-8-4-3-5-9-20/h3-5,8-13H,2,6-7,14-18H2,1H3
InChIKeyXDTIHXAWZAGGEC-UHFFFAOYSA-N
XLogP3.54
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-benzyl-4-(4-propylphenyl)sulfonyl-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

Related Compounds

1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 1167101
4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid
CID 120613639
1-[(3,4-dichlorophenyl)methyl]-4-(4-propylphenyl)sulfonylpiperazine
CID 22207951
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073
1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane
CID 23852790
1-(2-benzhydryloxyethyl)-4-(4-propylphenyl)sulfonylpiperazine
CID 46102630
1-[(3,4-dimethoxyphenyl)methyl]-4-(4-propylphenyl)sulfonylpiperazine
CID 55374342
1-(4-butylphenyl)sulfonyl-4-(4-propylphenyl)sulfonylpiperazine
CID 19684728
1-(benzenesulfonyl)-4-[(4-tert-butylphenyl)methyl]piperazine
CID 17349681
3-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028806
4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-diethylbenzenesulfonamide
CID 43816588
N-phenyl-2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 9393646

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-propylphenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-benzyl-4-(4-propylphenyl)sulfonyl-1,4-diazepane (CID 3870068) is 1-benzyl-4-(4-propylphenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-benzyl-4-(4-propylphenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-benzyl-4-(4-propylphenyl)sulfonyl-1,4-diazepane is CCCc1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzyl-4-(4-propylphenyl)sulfonyl-1,4-diazepane?
The InChIKey is XDTIHXAWZAGGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-2-7-19-10-12-21(13-11-19)26(24,25)23-15-6-14-22(16-17-23)18-20-8-4-3-5-9-20/h3-5,8-13H,2,6-7,14-18H2,1H3.
What are the key properties of 1-benzyl-4-(4-propylphenyl)sulfonyl-1,4-diazepane?
1-benzyl-4-(4-propylphenyl)sulfonyl-1,4-diazepane has a molecular weight of 372.53 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-propylphenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 3870068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).