1-(2-chloroethyl)-4-thiophen-2-ylsulfonyl-1,4-diazepane

C11H17ClN2O2S2 — CID 63397546

IUPAC1-(2-chloroethyl)-4-thiophen-2-ylsulfonyl-1,4-diazepane
SMILESO=S(=O)(c1cccs1)N1CCCN(CCCl)CC1
InChIInChI=1S/C11H17ClN2O2S2/c12-4-7-13-5-2-6-14(9-8-13)18(15,16)11-3-1-10-17-11/h1,3,10H,2,4-9H2
InChIKeyJFMJMQCZTNICOR-UHFFFAOYSA-N
MW308.86 g/mol
LogP1.68
Rot. Bonds4

About 1-(2-chloroethyl)-4-thiophen-2-ylsulfonyl-1,4-diazepane

1-(2-chloroethyl)-4-thiophen-2-ylsulfonyl-1,4-diazepane (PubChem CID 63397546) has the molecular formula C11H17ClN2O2S2 and a molecular weight of 308.86 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-thiophen-2-ylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-thiophen-2-ylsulfonyl-1,4-diazepane
PubChem CID63397546
Molecular FormulaC11H17ClN2O2S2
Molecular Weight308.86 g/mol
Exact Mass308.04
IUPAC Name1-(2-chloroethyl)-4-thiophen-2-ylsulfonyl-1,4-diazepane
SMILESO=S(=O)(c1cccs1)N1CCCN(CCCl)CC1
InChIInChI=1S/C11H17ClN2O2S2/c12-4-7-13-5-2-6-14(9-8-13)18(15,16)11-3-1-10-17-11/h1,3,10H,2,4-9H2
InChIKeyJFMJMQCZTNICOR-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
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-thiophen-2-ylsulfonylpiperidine
CID 765823
1-benzyl-4-thiophen-2-ylsulfonylpiperazine;hydrochloride
CID 52997928
1-[2-(2-fluorophenyl)ethyl]-4-thiophen-2-ylsulfonylpiperazine
CID 110601997
1-(2-chloroethyl)-4-(5-chloro-4-methylthiophen-2-yl)sulfonyl-1,4-diazepane
CID 103100697
(1R,2S,6S,7S)-4-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6551128
(1R,2S,6R,7R)-4-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18389432
N-(4-fluorophenyl)-2-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)acetamide
CID 3720770
2-[4-[6-(4-thiophen-2-ylsulfonylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]ethanol
CID 121053278
1-(2-chloroethyl)-4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepane
CID 63397365
4-thiophen-2-ylsulfonylthiomorpholine
CID 128941068
1-(3-bromothiophen-2-yl)sulfonyl-4-(2-chloroethyl)piperazine
CID 63397514
N,N-dimethyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 9111668

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-thiophen-2-ylsulfonyl-1,4-diazepane?
The IUPAC name of 1-(2-chloroethyl)-4-thiophen-2-ylsulfonyl-1,4-diazepane (CID 63397546) is 1-(2-chloroethyl)-4-thiophen-2-ylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(2-chloroethyl)-4-thiophen-2-ylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-(2-chloroethyl)-4-thiophen-2-ylsulfonyl-1,4-diazepane is O=S(=O)(c1cccs1)N1CCCN(CCCl)CC1.
What is the InChIKey of 1-(2-chloroethyl)-4-thiophen-2-ylsulfonyl-1,4-diazepane?
The InChIKey is JFMJMQCZTNICOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O2S2/c12-4-7-13-5-2-6-14(9-8-13)18(15,16)11-3-1-10-17-11/h1,3,10H,2,4-9H2.
What are the key properties of 1-(2-chloroethyl)-4-thiophen-2-ylsulfonyl-1,4-diazepane?
1-(2-chloroethyl)-4-thiophen-2-ylsulfonyl-1,4-diazepane has a molecular weight of 308.86 g/mol, XLogP of 1.68, 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-thiophen-2-ylsulfonyl-1,4-diazepane is sourced from PubChem (CID 63397546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).