[1,1-dioxo-2-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-yl]methanamine

C13H17NO4S2 — CID 117179495

IUPAC[1,1-dioxo-2-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-yl]methanamine
SMILESCC(C)S(=O)(=O)CC1=Cc2ccc(CN)cc2S1(=O)=O
InChIInChI=1S/C13H17NO4S2/c1-9(2)19(15,16)8-12-6-11-4-3-10(7-14)5-13(11)20(12,17)18/h3-6,9H,7-8,14H2,1-2H3
InChIKeyDXOZDQYFPYSSBX-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.10
Rot. Bonds4

About [1,1-dioxo-2-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-yl]methanamine

[1,1-dioxo-2-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-yl]methanamine (PubChem CID 117179495) has the molecular formula C13H17NO4S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is [1,1-dioxo-2-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-yl]methanamine.

Molecular Properties

Compound Name[1,1-dioxo-2-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-yl]methanamine
PubChem CID117179495
Molecular FormulaC13H17NO4S2
Molecular Weight315.42 g/mol
Exact Mass315.06
IUPAC Name[1,1-dioxo-2-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-yl]methanamine
SMILESCC(C)S(=O)(=O)CC1=Cc2ccc(CN)cc2S1(=O)=O
InChIInChI=1S/C13H17NO4S2/c1-9(2)19(15,16)8-12-6-11-4-3-10(7-14)5-13(11)20(12,17)18/h3-6,9H,7-8,14H2,1-2H3
InChIKeyDXOZDQYFPYSSBX-UHFFFAOYSA-N
XLogP1.10
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1,1-dioxo-2-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-yl]methanamine?
The IUPAC name of [1,1-dioxo-2-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-yl]methanamine (CID 117179495) is [1,1-dioxo-2-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-yl]methanamine.
What is the SMILES notation for [1,1-dioxo-2-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-yl]methanamine?
The canonical SMILES for [1,1-dioxo-2-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-yl]methanamine is CC(C)S(=O)(=O)CC1=Cc2ccc(CN)cc2S1(=O)=O.
What is the InChIKey of [1,1-dioxo-2-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-yl]methanamine?
The InChIKey is DXOZDQYFPYSSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S2/c1-9(2)19(15,16)8-12-6-11-4-3-10(7-14)5-13(11)20(12,17)18/h3-6,9H,7-8,14H2,1-2H3.
What are the key properties of [1,1-dioxo-2-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-yl]methanamine?
[1,1-dioxo-2-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-yl]methanamine has a molecular weight of 315.42 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-dioxo-2-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-yl]methanamine is sourced from PubChem (CID 117179495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).