4-ethyl-1-(3-methoxythiophen-2-yl)sulfonyl-2-methyl-1,4-diazepane

C13H22N2O3S2 — CID 126823220

IUPAC4-ethyl-1-(3-methoxythiophen-2-yl)sulfonyl-2-methyl-1,4-diazepane
SMILESCCN1CCCN(S(=O)(=O)c2sccc2OC)C(C)C1
InChIInChI=1S/C13H22N2O3S2/c1-4-14-7-5-8-15(11(2)10-14)20(16,17)13-12(18-3)6-9-19-13/h6,9,11H,4-5,7-8,10H2,1-3H3
InChIKeyQJFXCQRDLUQUDX-UHFFFAOYSA-N
MW318.46 g/mol
LogP1.86
Rot. Bonds4

About 4-ethyl-1-(3-methoxythiophen-2-yl)sulfonyl-2-methyl-1,4-diazepane

4-ethyl-1-(3-methoxythiophen-2-yl)sulfonyl-2-methyl-1,4-diazepane (PubChem CID 126823220) has the molecular formula C13H22N2O3S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 4-ethyl-1-(3-methoxythiophen-2-yl)sulfonyl-2-methyl-1,4-diazepane.

Molecular Properties

Compound Name4-ethyl-1-(3-methoxythiophen-2-yl)sulfonyl-2-methyl-1,4-diazepane
PubChem CID126823220
Molecular FormulaC13H22N2O3S2
Molecular Weight318.46 g/mol
Exact Mass318.11
IUPAC Name4-ethyl-1-(3-methoxythiophen-2-yl)sulfonyl-2-methyl-1,4-diazepane
SMILESCCN1CCCN(S(=O)(=O)c2sccc2OC)C(C)C1
InChIInChI=1S/C13H22N2O3S2/c1-4-14-7-5-8-15(11(2)10-14)20(16,17)13-12(18-3)6-9-19-13/h6,9,11H,4-5,7-8,10H2,1-3H3
InChIKeyQJFXCQRDLUQUDX-UHFFFAOYSA-N
XLogP1.86
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(3-methoxythiophen-2-yl)sulfonyl-2-methyl-1,4-diazepane?
The IUPAC name of 4-ethyl-1-(3-methoxythiophen-2-yl)sulfonyl-2-methyl-1,4-diazepane (CID 126823220) is 4-ethyl-1-(3-methoxythiophen-2-yl)sulfonyl-2-methyl-1,4-diazepane.
What is the SMILES notation for 4-ethyl-1-(3-methoxythiophen-2-yl)sulfonyl-2-methyl-1,4-diazepane?
The canonical SMILES for 4-ethyl-1-(3-methoxythiophen-2-yl)sulfonyl-2-methyl-1,4-diazepane is CCN1CCCN(S(=O)(=O)c2sccc2OC)C(C)C1.
What is the InChIKey of 4-ethyl-1-(3-methoxythiophen-2-yl)sulfonyl-2-methyl-1,4-diazepane?
The InChIKey is QJFXCQRDLUQUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S2/c1-4-14-7-5-8-15(11(2)10-14)20(16,17)13-12(18-3)6-9-19-13/h6,9,11H,4-5,7-8,10H2,1-3H3.
What are the key properties of 4-ethyl-1-(3-methoxythiophen-2-yl)sulfonyl-2-methyl-1,4-diazepane?
4-ethyl-1-(3-methoxythiophen-2-yl)sulfonyl-2-methyl-1,4-diazepane has a molecular weight of 318.46 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(3-methoxythiophen-2-yl)sulfonyl-2-methyl-1,4-diazepane is sourced from PubChem (CID 126823220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).