1-(furan-2-ylmethyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane

C17H22N2O3S — CID 3743915

IUPAC1-(furan-2-ylmethyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(Cc3ccco3)CC2)cc1
InChIInChI=1S/C17H22N2O3S/c1-15-5-7-17(8-6-15)23(20,21)19-10-3-9-18(11-12-19)14-16-4-2-13-22-16/h2,4-8,13H,3,9-12,14H2,1H3
InChIKeyYISIYSVAPRUIND-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.48
Rot. Bonds4

About 1-(furan-2-ylmethyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane

1-(furan-2-ylmethyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane (PubChem CID 3743915) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane
PubChem CID3743915
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name1-(furan-2-ylmethyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(Cc3ccco3)CC2)cc1
InChIInChI=1S/C17H22N2O3S/c1-15-5-7-17(8-6-15)23(20,21)19-10-3-9-18(11-12-19)14-16-4-2-13-22-16/h2,4-8,13H,3,9-12,14H2,1H3
InChIKeyYISIYSVAPRUIND-UHFFFAOYSA-N
XLogP2.48
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(furan-2-ylmethyl)-4-(4-methylphenyl)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-bromophenyl)sulfonyl-4-(furan-2-ylmethyl)piperazine
CID 6466955
2-(furan-2-yl)-5-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole
CID 27125233
1-(furan-2-ylmethyl)-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine
CID 113073924
1-(3,4-difluorophenyl)sulfonyl-4-(furan-2-ylmethyl)piperazine
CID 17374335
1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane
CID 23852790
1-(furan-2-ylmethyl)-4-(1-methylpyrazol-4-yl)sulfonylpiperazine
CID 19582895
1-(furan-2-ylmethyl)-4-[(4-methylphenyl)methyl]piperazine
CID 772071
1-(furan-2-ylmethoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 47005306
2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 78819072
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazolidine-2-thione
CID 18133839
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(furan-2-ylmethyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane (CID 3743915) is 1-(furan-2-ylmethyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(furan-2-ylmethyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(furan-2-ylmethyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane is Cc1ccc(S(=O)(=O)N2CCCN(Cc3ccco3)CC2)cc1.
What is the InChIKey of 1-(furan-2-ylmethyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
The InChIKey is YISIYSVAPRUIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-15-5-7-17(8-6-15)23(20,21)19-10-3-9-18(11-12-19)14-16-4-2-13-22-16/h2,4-8,13H,3,9-12,14H2,1H3.
What are the key properties of 1-(furan-2-ylmethyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
1-(furan-2-ylmethyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane has a molecular weight of 334.44 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 3743915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).