1-(2-chloroethyl)-4-(5-chloro-4-methylthiophen-2-yl)sulfonyl-1,4-diazepane

C12H18Cl2N2O2S2 — CID 103100697

IUPAC1-(2-chloroethyl)-4-(5-chloro-4-methylthiophen-2-yl)sulfonyl-1,4-diazepane
SMILESCc1cc(S(=O)(=O)N2CCCN(CCCl)CC2)sc1Cl
InChIInChI=1S/C12H18Cl2N2O2S2/c1-10-9-11(19-12(10)14)20(17,18)16-5-2-4-15(6-3-13)7-8-16/h9H,2-8H2,1H3
InChIKeyMWNHTHLGWDEPMF-UHFFFAOYSA-N
MW357.33 g/mol
LogP2.65
Rot. Bonds4

About 1-(2-chloroethyl)-4-(5-chloro-4-methylthiophen-2-yl)sulfonyl-1,4-diazepane

1-(2-chloroethyl)-4-(5-chloro-4-methylthiophen-2-yl)sulfonyl-1,4-diazepane (PubChem CID 103100697) has the molecular formula C12H18Cl2N2O2S2 and a molecular weight of 357.33 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-(5-chloro-4-methylthiophen-2-yl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-(5-chloro-4-methylthiophen-2-yl)sulfonyl-1,4-diazepane
PubChem CID103100697
Molecular FormulaC12H18Cl2N2O2S2
Molecular Weight357.33 g/mol
Exact Mass356.02
IUPAC Name1-(2-chloroethyl)-4-(5-chloro-4-methylthiophen-2-yl)sulfonyl-1,4-diazepane
SMILESCc1cc(S(=O)(=O)N2CCCN(CCCl)CC2)sc1Cl
InChIInChI=1S/C12H18Cl2N2O2S2/c1-10-9-11(19-12(10)14)20(17,18)16-5-2-4-15(6-3-13)7-8-16/h9H,2-8H2,1H3
InChIKeyMWNHTHLGWDEPMF-UHFFFAOYSA-N
XLogP2.65
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(2-chloroethyl)-4-(5-chloro-4-methylthiophen-2-yl)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-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylpropan-2-ol
CID 103100214
1-(2-chloroethyl)-4-thiophen-2-ylsulfonyl-1,4-diazepane
CID 63397546
2-[4-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile
CID 103099962
[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 120707091
1-(2-chloroethyl)-4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepane
CID 63397365
1-[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 103100405
1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-3-methylpiperidine-3-carboxylic acid
CID 103099706
[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methanol
CID 103100198
1-(2-chloroethyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,4-diazepane
CID 63397082
(3S)-1-(5-chloro-4-methylthiophen-2-yl)sulfonylpyrrolidin-3-amine
CID 103100505
1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107162654
ethyl 1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 103100561

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-(5-chloro-4-methylthiophen-2-yl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(2-chloroethyl)-4-(5-chloro-4-methylthiophen-2-yl)sulfonyl-1,4-diazepane (CID 103100697) is 1-(2-chloroethyl)-4-(5-chloro-4-methylthiophen-2-yl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(2-chloroethyl)-4-(5-chloro-4-methylthiophen-2-yl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(2-chloroethyl)-4-(5-chloro-4-methylthiophen-2-yl)sulfonyl-1,4-diazepane is Cc1cc(S(=O)(=O)N2CCCN(CCCl)CC2)sc1Cl.
What is the InChIKey of 1-(2-chloroethyl)-4-(5-chloro-4-methylthiophen-2-yl)sulfonyl-1,4-diazepane?
The InChIKey is MWNHTHLGWDEPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2N2O2S2/c1-10-9-11(19-12(10)14)20(17,18)16-5-2-4-15(6-3-13)7-8-16/h9H,2-8H2,1H3.
What are the key properties of 1-(2-chloroethyl)-4-(5-chloro-4-methylthiophen-2-yl)sulfonyl-1,4-diazepane?
1-(2-chloroethyl)-4-(5-chloro-4-methylthiophen-2-yl)sulfonyl-1,4-diazepane has a molecular weight of 357.33 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-(5-chloro-4-methylthiophen-2-yl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 103100697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).