1-(chloromethylsulfonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane

C11H17ClN2O2S2 — CID 55245637

IUPAC1-(chloromethylsulfonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
SMILESO=S(=O)(CCl)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C11H17ClN2O2S2/c12-10-18(15,16)14-5-2-4-13(6-7-14)9-11-3-1-8-17-11/h1,3,8H,2,4-7,9-10H2
InChIKeyDXVKDFZEVFZQLC-UHFFFAOYSA-N
MW308.86 g/mol
LogP1.78
Rot. Bonds4

About 1-(chloromethylsulfonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane

1-(chloromethylsulfonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane (PubChem CID 55245637) has the molecular formula C11H17ClN2O2S2 and a molecular weight of 308.86 g/mol. Its IUPAC name is 1-(chloromethylsulfonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(chloromethylsulfonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
PubChem CID55245637
Molecular FormulaC11H17ClN2O2S2
Molecular Weight308.86 g/mol
Exact Mass308.04
IUPAC Name1-(chloromethylsulfonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
SMILESO=S(=O)(CCl)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C11H17ClN2O2S2/c12-10-18(15,16)14-5-2-4-13(6-7-14)9-11-3-1-8-17-11/h1,3,8H,2,4-7,9-10H2
InChIKeyDXVKDFZEVFZQLC-UHFFFAOYSA-N
XLogP1.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.86
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-propylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 61383814
1-(bromomethylsulfonyl)-4-(thiophen-2-ylmethyl)piperazine
CID 83084047
1-[(3,4-dichlorophenyl)methylsulfonyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 56582044
1-pyridin-3-ylsulfonyl-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 131936945
3-chloro-2-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 62727225
1-(2-bromoethyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 80667707
1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-(thiophen-2-ylmethyl)piperazine
CID 30172890
1-(thiophen-2-ylmethyl)piperidin-4-one
CID 18001837
1-(2-chloroethyl)-4-thiophen-2-ylsulfonyl-1,4-diazepane
CID 63397546
1-(3,4-difluorophenyl)sulfonyl-4-(thiophen-2-ylmethyl)piperazine
CID 17446186
4-(thiophen-2-ylmethyl)thiomorpholine
CID 792399
4-(thiophen-2-ylmethyl)piperazine-1-carbaldehyde
CID 60679812

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethylsulfonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-(chloromethylsulfonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane (CID 55245637) is 1-(chloromethylsulfonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-(chloromethylsulfonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-(chloromethylsulfonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane is O=S(=O)(CCl)N1CCCN(Cc2cccs2)CC1.
What is the InChIKey of 1-(chloromethylsulfonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane?
The InChIKey is DXVKDFZEVFZQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O2S2/c12-10-18(15,16)14-5-2-4-13(6-7-14)9-11-3-1-8-17-11/h1,3,8H,2,4-7,9-10H2.
What are the key properties of 1-(chloromethylsulfonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane?
1-(chloromethylsulfonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane has a molecular weight of 308.86 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethylsulfonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 55245637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).