5-(azepan-1-ylmethyl)-3,4-dimethoxythiophene-2-sulfonamide

C13H22N2O4S2 — CID 139014427

IUPAC5-(azepan-1-ylmethyl)-3,4-dimethoxythiophene-2-sulfonamide
SMILESCOc1c(CN2CCCCCC2)sc(S(N)(=O)=O)c1OC
InChIInChI=1S/C13H22N2O4S2/c1-18-11-10(9-15-7-5-3-4-6-8-15)20-13(12(11)19-2)21(14,16)17/h3-9H2,1-2H3,(H2,14,16,17)
InChIKeyVJKSZEIJTMDQNT-UHFFFAOYSA-N
MW334.46 g/mol
LogP1.79
Rot. Bonds5

About 5-(azepan-1-ylmethyl)-3,4-dimethoxythiophene-2-sulfonamide

5-(azepan-1-ylmethyl)-3,4-dimethoxythiophene-2-sulfonamide (PubChem CID 139014427) has the molecular formula C13H22N2O4S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 5-(azepan-1-ylmethyl)-3,4-dimethoxythiophene-2-sulfonamide.

Molecular Properties

Compound Name5-(azepan-1-ylmethyl)-3,4-dimethoxythiophene-2-sulfonamide
PubChem CID139014427
Molecular FormulaC13H22N2O4S2
Molecular Weight334.46 g/mol
Exact Mass334.10
IUPAC Name5-(azepan-1-ylmethyl)-3,4-dimethoxythiophene-2-sulfonamide
SMILESCOc1c(CN2CCCCCC2)sc(S(N)(=O)=O)c1OC
InChIInChI=1S/C13H22N2O4S2/c1-18-11-10(9-15-7-5-3-4-6-8-15)20-13(12(11)19-2)21(14,16)17/h3-9H2,1-2H3,(H2,14,16,17)
InChIKeyVJKSZEIJTMDQNT-UHFFFAOYSA-N
XLogP1.79
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylmethyl)-3,4-dimethoxythiophene-2-sulfonamide?
The IUPAC name of 5-(azepan-1-ylmethyl)-3,4-dimethoxythiophene-2-sulfonamide (CID 139014427) is 5-(azepan-1-ylmethyl)-3,4-dimethoxythiophene-2-sulfonamide.
What is the SMILES notation for 5-(azepan-1-ylmethyl)-3,4-dimethoxythiophene-2-sulfonamide?
The canonical SMILES for 5-(azepan-1-ylmethyl)-3,4-dimethoxythiophene-2-sulfonamide is COc1c(CN2CCCCCC2)sc(S(N)(=O)=O)c1OC.
What is the InChIKey of 5-(azepan-1-ylmethyl)-3,4-dimethoxythiophene-2-sulfonamide?
The InChIKey is VJKSZEIJTMDQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S2/c1-18-11-10(9-15-7-5-3-4-6-8-15)20-13(12(11)19-2)21(14,16)17/h3-9H2,1-2H3,(H2,14,16,17).
What are the key properties of 5-(azepan-1-ylmethyl)-3,4-dimethoxythiophene-2-sulfonamide?
5-(azepan-1-ylmethyl)-3,4-dimethoxythiophene-2-sulfonamide has a molecular weight of 334.46 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylmethyl)-3,4-dimethoxythiophene-2-sulfonamide is sourced from PubChem (CID 139014427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).