2-(aminomethyl)-N-(2-propan-2-yloxyethyl)-1-benzothiophene-3-sulfonamide

C14H20N2O3S2 — CID 106077441

IUPAC2-(aminomethyl)-N-(2-propan-2-yloxyethyl)-1-benzothiophene-3-sulfonamide
SMILESCC(C)OCCNS(=O)(=O)c1c(CN)sc2ccccc12
InChIInChI=1S/C14H20N2O3S2/c1-10(2)19-8-7-16-21(17,18)14-11-5-3-4-6-12(11)20-13(14)9-15/h3-6,10,16H,7-9,15H2,1-2H3
InChIKeyQIBMJOYIMLOBGU-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.06
Rot. Bonds7

About 2-(aminomethyl)-N-(2-propan-2-yloxyethyl)-1-benzothiophene-3-sulfonamide

2-(aminomethyl)-N-(2-propan-2-yloxyethyl)-1-benzothiophene-3-sulfonamide (PubChem CID 106077441) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(2-propan-2-yloxyethyl)-1-benzothiophene-3-sulfonamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(2-propan-2-yloxyethyl)-1-benzothiophene-3-sulfonamide
PubChem CID106077441
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name2-(aminomethyl)-N-(2-propan-2-yloxyethyl)-1-benzothiophene-3-sulfonamide
SMILESCC(C)OCCNS(=O)(=O)c1c(CN)sc2ccccc12
InChIInChI=1S/C14H20N2O3S2/c1-10(2)19-8-7-16-21(17,18)14-11-5-3-4-6-12(11)20-13(14)9-15/h3-6,10,16H,7-9,15H2,1-2H3
InChIKeyQIBMJOYIMLOBGU-UHFFFAOYSA-N
XLogP2.06
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-3-sulfonamide
CID 106032317
2-(aminomethyl)-N-(1-cyclopropylpropan-2-yl)-1-benzothiophene-3-sulfonamide
CID 106065687
2-(aminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]-1-benzothiophene-3-sulfonamide
CID 106093158
2-(hydroxymethyl)-N-(2-methoxypropyl)-1-benzothiophene-3-sulfonamide
CID 102701278
4-(aminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104759938
3-amino-2,6-dimethyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104758445
2-(ethylaminomethyl)-4-methyl-N-(2-propan-2-yloxyethyl)thiophene-3-sulfonamide
CID 106077447
2-chloro-N-(2-propan-2-yloxyethyl)-1,3-thiazole-5-sulfonamide
CID 104760009
5-ethyl-N-(2-propan-2-yloxyethyl)thiophene-2-sulfonamide
CID 110602852
3-(aminomethyl)-2,4-dichloro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077482
[3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-1-benzothiophen-2-yl]methanamine
CID 79180012
5-(aminomethyl)-2-bromo-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077537

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(2-propan-2-yloxyethyl)-1-benzothiophene-3-sulfonamide?
The IUPAC name of 2-(aminomethyl)-N-(2-propan-2-yloxyethyl)-1-benzothiophene-3-sulfonamide (CID 106077441) is 2-(aminomethyl)-N-(2-propan-2-yloxyethyl)-1-benzothiophene-3-sulfonamide.
What is the SMILES notation for 2-(aminomethyl)-N-(2-propan-2-yloxyethyl)-1-benzothiophene-3-sulfonamide?
The canonical SMILES for 2-(aminomethyl)-N-(2-propan-2-yloxyethyl)-1-benzothiophene-3-sulfonamide is CC(C)OCCNS(=O)(=O)c1c(CN)sc2ccccc12.
What is the InChIKey of 2-(aminomethyl)-N-(2-propan-2-yloxyethyl)-1-benzothiophene-3-sulfonamide?
The InChIKey is QIBMJOYIMLOBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-10(2)19-8-7-16-21(17,18)14-11-5-3-4-6-12(11)20-13(14)9-15/h3-6,10,16H,7-9,15H2,1-2H3.
What are the key properties of 2-(aminomethyl)-N-(2-propan-2-yloxyethyl)-1-benzothiophene-3-sulfonamide?
2-(aminomethyl)-N-(2-propan-2-yloxyethyl)-1-benzothiophene-3-sulfonamide has a molecular weight of 328.46 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(2-propan-2-yloxyethyl)-1-benzothiophene-3-sulfonamide is sourced from PubChem (CID 106077441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).