1-(cyclopropylmethyl)-4-propylsulfonyl-1,4-diazepane

C12H24N2O2S — CID 95751498

IUPAC1-(cyclopropylmethyl)-4-propylsulfonyl-1,4-diazepane
SMILESCCCS(=O)(=O)N1CCCN(CC2CC2)CC1
InChIInChI=1S/C12H24N2O2S/c1-2-10-17(15,16)14-7-3-6-13(8-9-14)11-12-4-5-12/h12H,2-11H2,1H3
InChIKeyMFDUVEKLIRMMMQ-UHFFFAOYSA-N
MW260.40 g/mol
LogP1.14
Rot. Bonds5

About 1-(cyclopropylmethyl)-4-propylsulfonyl-1,4-diazepane

1-(cyclopropylmethyl)-4-propylsulfonyl-1,4-diazepane (PubChem CID 95751498) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-propylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-propylsulfonyl-1,4-diazepane
PubChem CID95751498
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name1-(cyclopropylmethyl)-4-propylsulfonyl-1,4-diazepane
SMILESCCCS(=O)(=O)N1CCCN(CC2CC2)CC1
InChIInChI=1S/C12H24N2O2S/c1-2-10-17(15,16)14-7-3-6-13(8-9-14)11-12-4-5-12/h12H,2-11H2,1H3
InChIKeyMFDUVEKLIRMMMQ-UHFFFAOYSA-N
XLogP1.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(cyclopropylmethyl)-4-propylsulfonyl-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-bis(propylsulfonyl)-1,4-diazepane
CID 52744132
1-(cyclopropylmethyl)-4-propan-2-ylsulfonyl-1,4-diazepane
CID 95751499
1-butylsulfonyl-4-propylsulfonyl-1,4-diazepane
CID 110799667
1-(cyclopentylmethylsulfonyl)-4-(cyclopropylmethyl)piperazine
CID 131916970
1-ethylsulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride
CID 119930045
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-propylsulfonylpiperazine
CID 6593197
1-(cyclopropylmethyl)-4-(4-ethoxyphenyl)sulfonyl-1,4-diazepane
CID 95751370
N-(cyclopropylmethyl)-1-propylsulfonylpiperidin-4-amine
CID 43748011
1-propylsulfonylpiperidin-3-amine;hydrochloride
CID 119959785
1-butylsulfonyl-4-(2-chloroethyl)-1,4-diazepane
CID 63397592
1-propylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 61383814
1-(cyclopropylmethyl)-4-(3-phenylpropylsulfonyl)piperazine
CID 110708725

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-propylsulfonyl-1,4-diazepane?
The IUPAC name of 1-(cyclopropylmethyl)-4-propylsulfonyl-1,4-diazepane (CID 95751498) is 1-(cyclopropylmethyl)-4-propylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-propylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-(cyclopropylmethyl)-4-propylsulfonyl-1,4-diazepane is CCCS(=O)(=O)N1CCCN(CC2CC2)CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-4-propylsulfonyl-1,4-diazepane?
The InChIKey is MFDUVEKLIRMMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-2-10-17(15,16)14-7-3-6-13(8-9-14)11-12-4-5-12/h12H,2-11H2,1H3.
What are the key properties of 1-(cyclopropylmethyl)-4-propylsulfonyl-1,4-diazepane?
1-(cyclopropylmethyl)-4-propylsulfonyl-1,4-diazepane has a molecular weight of 260.40 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-propylsulfonyl-1,4-diazepane is sourced from PubChem (CID 95751498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).