cyclopropyl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone

C17H24N2O3S — CID 110797103

IUPACcyclopropyl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(CS(=O)(=O)N2CCCN(C(=O)C3CC3)CC2)c1
InChIInChI=1S/C17H24N2O3S/c1-14-4-2-5-15(12-14)13-23(21,22)19-9-3-8-18(10-11-19)17(20)16-6-7-16/h2,4-5,12,16H,3,6-11,13H2,1H3
InChIKeyBMRXSBPMXJVQHW-UHFFFAOYSA-N
MW336.46 g/mol
LogP1.77
Rot. Bonds4

About cyclopropyl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone

cyclopropyl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone (PubChem CID 110797103) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is cyclopropyl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone
PubChem CID110797103
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Namecyclopropyl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(CS(=O)(=O)N2CCCN(C(=O)C3CC3)CC2)c1
InChIInChI=1S/C17H24N2O3S/c1-14-4-2-5-15(12-14)13-23(21,22)19-9-3-8-18(10-11-19)17(20)16-6-7-16/h2,4-5,12,16H,3,6-11,13H2,1H3
InChIKeyBMRXSBPMXJVQHW-UHFFFAOYSA-N
XLogP1.77
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze cyclopropyl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone 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

[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 110798205
furan-2-yl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone
CID 110798091
1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid
CID 91671442
cyclobutyl-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110799404
[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46772551
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
azepan-1-yl-[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]methanone
CID 92673835
(4-methylphenyl)-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110365452
N,N-dimethyl-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 46265543
[1-[2-(3-methylphenyl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 174727884
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone
CID 110818901
[(3R)-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 92641668

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone (CID 110797103) is cyclopropyl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone is Cc1cccc(CS(=O)(=O)N2CCCN(C(=O)C3CC3)CC2)c1.
What is the InChIKey of cyclopropyl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is BMRXSBPMXJVQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-14-4-2-5-15(12-14)13-23(21,22)19-9-3-8-18(10-11-19)17(20)16-6-7-16/h2,4-5,12,16H,3,6-11,13H2,1H3.
What are the key properties of cyclopropyl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone?
cyclopropyl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 336.46 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110797103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).