1-(2-chloroethyl)-4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepane

C13H17Cl3N2O2S — CID 63397365

IUPAC1-(2-chloroethyl)-4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepane
SMILESO=S(=O)(c1cc(Cl)ccc1Cl)N1CCCN(CCCl)CC1
InChIInChI=1S/C13H17Cl3N2O2S/c14-4-7-17-5-1-6-18(9-8-17)21(19,20)13-10-11(15)2-3-12(13)16/h2-3,10H,1,4-9H2
InChIKeyOONIQXKOTWCRKT-UHFFFAOYSA-N
MW371.72 g/mol
LogP2.93
Rot. Bonds4

About 1-(2-chloroethyl)-4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepane

1-(2-chloroethyl)-4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepane (PubChem CID 63397365) has the molecular formula C13H17Cl3N2O2S and a molecular weight of 371.72 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepane
PubChem CID63397365
Molecular FormulaC13H17Cl3N2O2S
Molecular Weight371.72 g/mol
Exact Mass370.01
IUPAC Name1-(2-chloroethyl)-4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepane
SMILESO=S(=O)(c1cc(Cl)ccc1Cl)N1CCCN(CCCl)CC1
InChIInChI=1S/C13H17Cl3N2O2S/c14-4-7-17-5-1-6-18(9-8-17)21(19,20)13-10-11(15)2-3-12(13)16/h2-3,10H,1,4-9H2
InChIKeyOONIQXKOTWCRKT-UHFFFAOYSA-N
XLogP2.93
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.72
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-chloroethyl)-4-(2,5-dichlorophenyl)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-(2,5-dichlorophenyl)sulfonylpyrrolidine
CID 767694
4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]butanenitrile
CID 8689243
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 4194583
1-(2,5-dichlorophenyl)sulfonyl-4-[(2,3-difluorophenyl)methyl]piperazine
CID 19582940
1-(2-chloroethyl)-4-(3,4-difluorophenyl)sulfonylpiperazine
CID 63397139
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 16615041
1-(2-chloroethyl)-4-thiophen-2-ylsulfonyl-1,4-diazepane
CID 63397546
1-(2,5-dichlorophenyl)sulfonyl-4-(pyridin-2-ylmethyl)piperazine
CID 17413023
1-(2-chloroethyl)-4-(5-chloro-4-methylthiophen-2-yl)sulfonyl-1,4-diazepane
CID 103100697
4-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 43427820
1-(2,5-dichlorophenyl)sulfonyl-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 19684894
1-(2,5-dichlorophenyl)sulfonyl-4-ethylpiperazin-4-ium
CID 6957242

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(2-chloroethyl)-4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepane (CID 63397365) is 1-(2-chloroethyl)-4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(2-chloroethyl)-4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(2-chloroethyl)-4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepane is O=S(=O)(c1cc(Cl)ccc1Cl)N1CCCN(CCCl)CC1.
What is the InChIKey of 1-(2-chloroethyl)-4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepane?
The InChIKey is OONIQXKOTWCRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl3N2O2S/c14-4-7-17-5-1-6-18(9-8-17)21(19,20)13-10-11(15)2-3-12(13)16/h2-3,10H,1,4-9H2.
What are the key properties of 1-(2-chloroethyl)-4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepane?
1-(2-chloroethyl)-4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepane has a molecular weight of 371.72 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 63397365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).