N-(2-methyl-2-methylsulfonylpropyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine

C13H19NO4S2 — CID 79559259

IUPACN-(2-methyl-2-methylsulfonylpropyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
SMILESCC(C)(CNC1CS(=O)(=O)c2ccccc21)S(C)(=O)=O
InChIInChI=1S/C13H19NO4S2/c1-13(2,19(3,15)16)9-14-11-8-20(17,18)12-7-5-4-6-10(11)12/h4-7,11,14H,8-9H2,1-3H3
InChIKeyLDFNPTKJCZKARR-UHFFFAOYSA-N
MW317.43 g/mol
LogP0.93
Rot. Bonds4

About N-(2-methyl-2-methylsulfonylpropyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine

N-(2-methyl-2-methylsulfonylpropyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 79559259) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is N-(2-methyl-2-methylsulfonylpropyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-(2-methyl-2-methylsulfonylpropyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID79559259
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC NameN-(2-methyl-2-methylsulfonylpropyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
SMILESCC(C)(CNC1CS(=O)(=O)c2ccccc21)S(C)(=O)=O
InChIInChI=1S/C13H19NO4S2/c1-13(2,19(3,15)16)9-14-11-8-20(17,18)12-7-5-4-6-10(11)12/h4-7,11,14H,8-9H2,1-3H3
InChIKeyLDFNPTKJCZKARR-UHFFFAOYSA-N
XLogP0.93
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-chlorophenyl)-N-(2-methyl-2-methylsulfonylpropyl)cyclobutan-1-amine
CID 79551184
N-(2-methyl-2-methylsulfonylpropyl)-3,4-dihydro-2H-chromen-4-amine
CID 79558893
N-octyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 115567312
N-(2-methyl-2-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 79552399
N-(cyclopentylmethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522988
N-[(1-methylcyclopentyl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 63822577
N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine
CID 43522871
N-(2-ethoxyethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43590922
N-(cyclohexylmethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 43522989
1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43755058
1,1-dioxo-N-pent-4-ynyl-2,3-dihydro-1-benzothiophen-3-amine
CID 114160013
N-[(1-methylpyrazol-4-yl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 61348494

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-2-methylsulfonylpropyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of N-(2-methyl-2-methylsulfonylpropyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine (CID 79559259) is N-(2-methyl-2-methylsulfonylpropyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for N-(2-methyl-2-methylsulfonylpropyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for N-(2-methyl-2-methylsulfonylpropyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine is CC(C)(CNC1CS(=O)(=O)c2ccccc21)S(C)(=O)=O.
What is the InChIKey of N-(2-methyl-2-methylsulfonylpropyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is LDFNPTKJCZKARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-13(2,19(3,15)16)9-14-11-8-20(17,18)12-7-5-4-6-10(11)12/h4-7,11,14H,8-9H2,1-3H3.
What are the key properties of N-(2-methyl-2-methylsulfonylpropyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine?
N-(2-methyl-2-methylsulfonylpropyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 317.43 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-2-methylsulfonylpropyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 79559259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).