4-amino-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1-sulfonamide

C12H20N2O2S2 — CID 114141023

IUPAC4-amino-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1-sulfonamide
SMILESNCCCCS(=O)(=O)NC1CCCc2sccc21
InChIInChI=1S/C12H20N2O2S2/c13-7-1-2-9-18(15,16)14-11-4-3-5-12-10(11)6-8-17-12/h6,8,11,14H,1-5,7,9,13H2
InChIKeyCZJZAJFUCFLJTL-UHFFFAOYSA-N
MW288.44 g/mol
LogP1.78
Rot. Bonds6

About 4-amino-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1-sulfonamide

4-amino-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1-sulfonamide (PubChem CID 114141023) has the molecular formula C12H20N2O2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 4-amino-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1-sulfonamide.

Molecular Properties

Compound Name4-amino-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1-sulfonamide
PubChem CID114141023
Molecular FormulaC12H20N2O2S2
Molecular Weight288.44 g/mol
Exact Mass288.10
IUPAC Name4-amino-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1-sulfonamide
SMILESNCCCCS(=O)(=O)NC1CCCc2sccc21
InChIInChI=1S/C12H20N2O2S2/c13-7-1-2-9-18(15,16)14-11-4-3-5-12-10(11)6-8-17-12/h6,8,11,14H,1-5,7,9,13H2
InChIKeyCZJZAJFUCFLJTL-UHFFFAOYSA-N
XLogP1.78
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-amino-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1-sulfonamide?
The IUPAC name of 4-amino-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1-sulfonamide (CID 114141023) is 4-amino-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1-sulfonamide.
What is the SMILES notation for 4-amino-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1-sulfonamide?
The canonical SMILES for 4-amino-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1-sulfonamide is NCCCCS(=O)(=O)NC1CCCc2sccc21.
What is the InChIKey of 4-amino-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1-sulfonamide?
The InChIKey is CZJZAJFUCFLJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S2/c13-7-1-2-9-18(15,16)14-11-4-3-5-12-10(11)6-8-17-12/h6,8,11,14H,1-5,7,9,13H2.
What are the key properties of 4-amino-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1-sulfonamide?
4-amino-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1-sulfonamide has a molecular weight of 288.44 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butane-1-sulfonamide is sourced from PubChem (CID 114141023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).