1-[(4-cyclopentyloxyphenyl)methyl]-4-methylsulfonyl-1,4-diazepane

C18H28N2O3S — CID 91773142

IUPAC1-[(4-cyclopentyloxyphenyl)methyl]-4-methylsulfonyl-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(Cc2ccc(OC3CCCC3)cc2)CC1
InChIInChI=1S/C18H28N2O3S/c1-24(21,22)20-12-4-11-19(13-14-20)15-16-7-9-18(10-8-16)23-17-5-2-3-6-17/h7-10,17H,2-6,11-15H2,1H3
InChIKeyRMSPJSLSHMUNDS-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.48
Rot. Bonds5

About 1-[(4-cyclopentyloxyphenyl)methyl]-4-methylsulfonyl-1,4-diazepane

1-[(4-cyclopentyloxyphenyl)methyl]-4-methylsulfonyl-1,4-diazepane (PubChem CID 91773142) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is 1-[(4-cyclopentyloxyphenyl)methyl]-4-methylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-cyclopentyloxyphenyl)methyl]-4-methylsulfonyl-1,4-diazepane
PubChem CID91773142
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name1-[(4-cyclopentyloxyphenyl)methyl]-4-methylsulfonyl-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(Cc2ccc(OC3CCCC3)cc2)CC1
InChIInChI=1S/C18H28N2O3S/c1-24(21,22)20-12-4-11-19(13-14-20)15-16-7-9-18(10-8-16)23-17-5-2-3-6-17/h7-10,17H,2-6,11-15H2,1H3
InChIKeyRMSPJSLSHMUNDS-UHFFFAOYSA-N
XLogP2.48
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4-cyclopentyloxyphenyl)methyl]-4-methylsulfonyl-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-ethoxyphenyl)methyl]-4-methylsulfonylpiperazine
CID 2881274
N-methyl-N-[[3-[4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]pyrrolidine-1-sulfonamide
CID 68618268
4-(1-methylsulfonylpiperidin-4-yl)oxyaniline
CID 90410534
N-methyl-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]ethanamine
CID 105347634
1-(4-cyclopentyloxyphenyl)sulfonyl-4-propylpiperazine
CID 113072653
1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine
CID 4767728
difluoro-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]borane
CID 91886713
methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate
CID 27128637
4-[(3R)-1-[(4-cyclopentyloxyphenyl)methyl]piperidin-3-yl]morpholine
CID 92641147
1-(4-cyclopentyloxyphenyl)sulfonyl-4-(3-methylbutyl)piperazine
CID 113075062
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
1-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfonylpiperazine
CID 35150863

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyclopentyloxyphenyl)methyl]-4-methylsulfonyl-1,4-diazepane?
The IUPAC name of 1-[(4-cyclopentyloxyphenyl)methyl]-4-methylsulfonyl-1,4-diazepane (CID 91773142) is 1-[(4-cyclopentyloxyphenyl)methyl]-4-methylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-[(4-cyclopentyloxyphenyl)methyl]-4-methylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-[(4-cyclopentyloxyphenyl)methyl]-4-methylsulfonyl-1,4-diazepane is CS(=O)(=O)N1CCCN(Cc2ccc(OC3CCCC3)cc2)CC1.
What is the InChIKey of 1-[(4-cyclopentyloxyphenyl)methyl]-4-methylsulfonyl-1,4-diazepane?
The InChIKey is RMSPJSLSHMUNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-24(21,22)20-12-4-11-19(13-14-20)15-16-7-9-18(10-8-16)23-17-5-2-3-6-17/h7-10,17H,2-6,11-15H2,1H3.
What are the key properties of 1-[(4-cyclopentyloxyphenyl)methyl]-4-methylsulfonyl-1,4-diazepane?
1-[(4-cyclopentyloxyphenyl)methyl]-4-methylsulfonyl-1,4-diazepane has a molecular weight of 352.50 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyclopentyloxyphenyl)methyl]-4-methylsulfonyl-1,4-diazepane is sourced from PubChem (CID 91773142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).