1,1-dioxo-3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine

C12H15NO4S2 — CID 117177850

IUPAC1,1-dioxo-3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine
SMILESCC(C)S(=O)(=O)CC1=CS(=O)(=O)c2cc(N)ccc21
InChIInChI=1S/C12H15NO4S2/c1-8(2)18(14,15)6-9-7-19(16,17)12-5-10(13)3-4-11(9)12/h3-5,7-8H,6,13H2,1-2H3
InChIKeyGWLZEDJLQWDEFT-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.22
Rot. Bonds3

About 1,1-dioxo-3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine

1,1-dioxo-3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine (PubChem CID 117177850) has the molecular formula C12H15NO4S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1,1-dioxo-3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine.

Molecular Properties

Compound Name1,1-dioxo-3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine
PubChem CID117177850
Molecular FormulaC12H15NO4S2
Molecular Weight301.39 g/mol
Exact Mass301.04
IUPAC Name1,1-dioxo-3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine
SMILESCC(C)S(=O)(=O)CC1=CS(=O)(=O)c2cc(N)ccc21
InChIInChI=1S/C12H15NO4S2/c1-8(2)18(14,15)6-9-7-19(16,17)12-5-10(13)3-4-11(9)12/h3-5,7-8H,6,13H2,1-2H3
InChIKeyGWLZEDJLQWDEFT-UHFFFAOYSA-N
XLogP1.22
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,1-dioxo-3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene 1,1-dioxide
CID 117184468
4-(propan-2-ylsulfonylmethyl)-3-(trifluoromethyl)aniline
CID 81117982
3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine
CID 117178065
5-amino-2-(2-propan-2-ylsulfonylethyl)isoindole-1,3-dione
CID 106724648
1-methyl-3-(propan-2-ylsulfonylmethyl)indol-6-amine
CID 117178398
1-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
CID 117121969
1-propan-2-yl-3-(propan-2-ylsulfonylmethyl)indol-6-amine
CID 117178915
3-amino-6-methyl-10,10-dioxothioxanthen-9-one
CID 10084677
3-(6-chloro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
CID 117196248
3-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline
CID 106725918
2-propan-2-ylsulfonylethyl 2,4-diaminobenzoate
CID 106728682
N-(5-amino-2-methylphenyl)-2-propan-2-ylsulfonylacetamide
CID 60883875

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine?
The IUPAC name of 1,1-dioxo-3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine (CID 117177850) is 1,1-dioxo-3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine.
What is the SMILES notation for 1,1-dioxo-3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine?
The canonical SMILES for 1,1-dioxo-3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine is CC(C)S(=O)(=O)CC1=CS(=O)(=O)c2cc(N)ccc21.
What is the InChIKey of 1,1-dioxo-3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine?
The InChIKey is GWLZEDJLQWDEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S2/c1-8(2)18(14,15)6-9-7-19(16,17)12-5-10(13)3-4-11(9)12/h3-5,7-8H,6,13H2,1-2H3.
What are the key properties of 1,1-dioxo-3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine?
1,1-dioxo-3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine has a molecular weight of 301.39 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine is sourced from PubChem (CID 117177850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).