1-(2-chloroethyl)-4-(2-methylpiperidin-1-yl)sulfonyl-1,4-diazepane

C13H26ClN3O2S — CID 63397127

IUPAC1-(2-chloroethyl)-4-(2-methylpiperidin-1-yl)sulfonyl-1,4-diazepane
SMILESCC1CCCCN1S(=O)(=O)N1CCCN(CCCl)CC1
InChIInChI=1S/C13H26ClN3O2S/c1-13-5-2-3-9-17(13)20(18,19)16-8-4-7-15(10-6-14)11-12-16/h13H,2-12H2,1H3
InChIKeyOOVTZVAFOLSBMP-UHFFFAOYSA-N
MW323.89 g/mol
LogP1.35
Rot. Bonds4

About 1-(2-chloroethyl)-4-(2-methylpiperidin-1-yl)sulfonyl-1,4-diazepane

1-(2-chloroethyl)-4-(2-methylpiperidin-1-yl)sulfonyl-1,4-diazepane (PubChem CID 63397127) has the molecular formula C13H26ClN3O2S and a molecular weight of 323.89 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-(2-methylpiperidin-1-yl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-(2-methylpiperidin-1-yl)sulfonyl-1,4-diazepane
PubChem CID63397127
Molecular FormulaC13H26ClN3O2S
Molecular Weight323.89 g/mol
Exact Mass323.14
IUPAC Name1-(2-chloroethyl)-4-(2-methylpiperidin-1-yl)sulfonyl-1,4-diazepane
SMILESCC1CCCCN1S(=O)(=O)N1CCCN(CCCl)CC1
InChIInChI=1S/C13H26ClN3O2S/c1-13-5-2-3-9-17(13)20(18,19)16-8-4-7-15(10-6-14)11-12-16/h13H,2-12H2,1H3
InChIKeyOOVTZVAFOLSBMP-UHFFFAOYSA-N
XLogP1.35
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.89
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-4-(2-methylpiperidin-1-yl)sulfonyl-1,4-diazepane
CID 45811040
N-(2-chloroethyl)-N-pentan-3-ylazepane-1-sulfonamide
CID 55187084
N-(2-chloroethyl)-2-methyl-N-propan-2-ylpiperidine-1-sulfonamide
CID 55187837
1-[2-(Chloromethyl)piperidin-1-yl]sulfonylazepane
CID 63396354
N-(2-chloroethyl)-N,2-dimethylpiperidine-1-sulfonamide
CID 63396737
1-[4-(2-Chloroethyl)piperazin-1-yl]sulfonylazepane
CID 63396831
1-(2-Chloroethyl)-4-(2-methylpiperidin-1-yl)sulfonylpiperazine
CID 63396874
N-butyl-N-(2-chloroethyl)-2-methylpiperidine-1-sulfonamide
CID 63396979
N-(2-chloroethyl)-N-propan-2-ylazepane-1-sulfonamide
CID 63397029
1-(2-Chloroethyl)-4-(4-methylpiperidin-1-yl)sulfonyl-1,4-diazepane
CID 63397037
1-(2-Chloroethyl)-4-(3-methylpiperidin-1-yl)sulfonyl-1,4-diazepane
CID 63397126
N-(2-chloroethyl)-N-ethyl-2-methylpiperidine-1-sulfonamide
CID 63397195

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-(2-methylpiperidin-1-yl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(2-chloroethyl)-4-(2-methylpiperidin-1-yl)sulfonyl-1,4-diazepane (CID 63397127) is 1-(2-chloroethyl)-4-(2-methylpiperidin-1-yl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(2-chloroethyl)-4-(2-methylpiperidin-1-yl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(2-chloroethyl)-4-(2-methylpiperidin-1-yl)sulfonyl-1,4-diazepane is CC1CCCCN1S(=O)(=O)N1CCCN(CCCl)CC1.
What is the InChIKey of 1-(2-chloroethyl)-4-(2-methylpiperidin-1-yl)sulfonyl-1,4-diazepane?
The InChIKey is OOVTZVAFOLSBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26ClN3O2S/c1-13-5-2-3-9-17(13)20(18,19)16-8-4-7-15(10-6-14)11-12-16/h13H,2-12H2,1H3.
What are the key properties of 1-(2-chloroethyl)-4-(2-methylpiperidin-1-yl)sulfonyl-1,4-diazepane?
1-(2-chloroethyl)-4-(2-methylpiperidin-1-yl)sulfonyl-1,4-diazepane has a molecular weight of 323.89 g/mol, XLogP of 1.35, 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-methylpiperidin-1-yl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 63397127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).