1-butylsulfonyl-4-(2-chloroethyl)-1,4-diazepane

C11H23ClN2O2S — CID 63397592

IUPAC1-butylsulfonyl-4-(2-chloroethyl)-1,4-diazepane
SMILESCCCCS(=O)(=O)N1CCCN(CCCl)CC1
InChIInChI=1S/C11H23ClN2O2S/c1-2-3-11-17(15,16)14-7-4-6-13(8-5-12)9-10-14/h2-11H2,1H3
InChIKeyTVDKIDZHNNPSTF-UHFFFAOYSA-N
MW282.84 g/mol
LogP1.36
Rot. Bonds6

About 1-butylsulfonyl-4-(2-chloroethyl)-1,4-diazepane

1-butylsulfonyl-4-(2-chloroethyl)-1,4-diazepane (PubChem CID 63397592) has the molecular formula C11H23ClN2O2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 1-butylsulfonyl-4-(2-chloroethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-butylsulfonyl-4-(2-chloroethyl)-1,4-diazepane
PubChem CID63397592
Molecular FormulaC11H23ClN2O2S
Molecular Weight282.84 g/mol
Exact Mass282.12
IUPAC Name1-butylsulfonyl-4-(2-chloroethyl)-1,4-diazepane
SMILESCCCCS(=O)(=O)N1CCCN(CCCl)CC1
InChIInChI=1S/C11H23ClN2O2S/c1-2-3-11-17(15,16)14-7-4-6-13(8-5-12)9-10-14/h2-11H2,1H3
InChIKeyTVDKIDZHNNPSTF-UHFFFAOYSA-N
XLogP1.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 51.36
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-butylsulfonyl-4-propylsulfonyl-1,4-diazepane
CID 110799667
1-pentyl-4-pentylsulfonylpiperazine
CID 86969430
1-butyl-4-(2-chloroethyl)-1,4-diazepane
CID 63387859
2-[4-(2-chloroethylsulfonyl)-1,4-diazepan-1-yl]ethanol
CID 107652652
1,4-bis(propylsulfonyl)-1,4-diazepane
CID 52744132
1-(2-chloroethyl)-4-(4-methylpiperidin-1-yl)sulfonyl-1,4-diazepane
CID 63397037
1-methyl-4-(3-piperidin-1-ylpropylsulfonyl)piperazine
CID 141053770
3-[4-(3-methoxypropylsulfonyl)-1,4-diazepan-1-yl]propan-1-amine
CID 63289792
1-methyl-4-octadecylsulfonylpiperazine
CID 68601760
1-ethylsulfonyl-4-(2-methoxyethyl)-1,4-diazepane
CID 64587097
1-(cyclopropylmethyl)-4-propylsulfonyl-1,4-diazepane
CID 95751498
1-tert-butyl-4-butylsulfonylpiperazine
CID 113074851

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-4-(2-chloroethyl)-1,4-diazepane?
The IUPAC name of 1-butylsulfonyl-4-(2-chloroethyl)-1,4-diazepane (CID 63397592) is 1-butylsulfonyl-4-(2-chloroethyl)-1,4-diazepane.
What is the SMILES notation for 1-butylsulfonyl-4-(2-chloroethyl)-1,4-diazepane?
The canonical SMILES for 1-butylsulfonyl-4-(2-chloroethyl)-1,4-diazepane is CCCCS(=O)(=O)N1CCCN(CCCl)CC1.
What is the InChIKey of 1-butylsulfonyl-4-(2-chloroethyl)-1,4-diazepane?
The InChIKey is TVDKIDZHNNPSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23ClN2O2S/c1-2-3-11-17(15,16)14-7-4-6-13(8-5-12)9-10-14/h2-11H2,1H3.
What are the key properties of 1-butylsulfonyl-4-(2-chloroethyl)-1,4-diazepane?
1-butylsulfonyl-4-(2-chloroethyl)-1,4-diazepane has a molecular weight of 282.84 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-4-(2-chloroethyl)-1,4-diazepane is sourced from PubChem (CID 63397592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).