4-(azepan-1-ylsulfonyl)-N-(2-methoxyethyl)thiophene-2-carboxamide

C14H22N2O4S2 — CID 6503458

IUPAC4-(azepan-1-ylsulfonyl)-N-(2-methoxyethyl)thiophene-2-carboxamide
SMILESCOCCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)cs1
InChIInChI=1S/C14H22N2O4S2/c1-20-9-6-15-14(17)13-10-12(11-21-13)22(18,19)16-7-4-2-3-5-8-16/h10-11H,2-9H2,1H3,(H,15,17)
InChIKeyYKOZUPQOCROEJS-UHFFFAOYSA-N
MW346.47 g/mol
LogP1.69
Rot. Bonds6

About 4-(azepan-1-ylsulfonyl)-N-(2-methoxyethyl)thiophene-2-carboxamide

4-(azepan-1-ylsulfonyl)-N-(2-methoxyethyl)thiophene-2-carboxamide (PubChem CID 6503458) has the molecular formula C14H22N2O4S2 and a molecular weight of 346.47 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(2-methoxyethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-(2-methoxyethyl)thiophene-2-carboxamide
PubChem CID6503458
Molecular FormulaC14H22N2O4S2
Molecular Weight346.47 g/mol
Exact Mass346.10
IUPAC Name4-(azepan-1-ylsulfonyl)-N-(2-methoxyethyl)thiophene-2-carboxamide
SMILESCOCCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)cs1
InChIInChI=1S/C14H22N2O4S2/c1-20-9-6-15-14(17)13-10-12(11-21-13)22(18,19)16-7-4-2-3-5-8-16/h10-11H,2-9H2,1H3,(H,15,17)
InChIKeyYKOZUPQOCROEJS-UHFFFAOYSA-N
XLogP1.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(2-methoxyethyl)thiophene-2-carboxamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(2-methoxyethyl)thiophene-2-carboxamide (CID 6503458) is 4-(azepan-1-ylsulfonyl)-N-(2-methoxyethyl)thiophene-2-carboxamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(2-methoxyethyl)thiophene-2-carboxamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(2-methoxyethyl)thiophene-2-carboxamide is COCCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)cs1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(2-methoxyethyl)thiophene-2-carboxamide?
The InChIKey is YKOZUPQOCROEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S2/c1-20-9-6-15-14(17)13-10-12(11-21-13)22(18,19)16-7-4-2-3-5-8-16/h10-11H,2-9H2,1H3,(H,15,17).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(2-methoxyethyl)thiophene-2-carboxamide?
4-(azepan-1-ylsulfonyl)-N-(2-methoxyethyl)thiophene-2-carboxamide has a molecular weight of 346.47 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-(2-methoxyethyl)thiophene-2-carboxamide is sourced from PubChem (CID 6503458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).