2-(aminomethyl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-3-sulfonamide

C13H19N3O2S2 — CID 106032317

IUPAC2-(aminomethyl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-3-sulfonamide
SMILESCN(C)CCNS(=O)(=O)c1c(CN)sc2ccccc12
InChIInChI=1S/C13H19N3O2S2/c1-16(2)8-7-15-20(17,18)13-10-5-3-4-6-11(10)19-12(13)9-14/h3-6,15H,7-9,14H2,1-2H3
InChIKeyJFFIEUIYPFQSGF-UHFFFAOYSA-N
MW313.45 g/mol
LogP1.20
Rot. Bonds6

About 2-(aminomethyl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-3-sulfonamide

2-(aminomethyl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-3-sulfonamide (PubChem CID 106032317) has the molecular formula C13H19N3O2S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-3-sulfonamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-3-sulfonamide
PubChem CID106032317
Molecular FormulaC13H19N3O2S2
Molecular Weight313.45 g/mol
Exact Mass313.09
IUPAC Name2-(aminomethyl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-3-sulfonamide
SMILESCN(C)CCNS(=O)(=O)c1c(CN)sc2ccccc12
InChIInChI=1S/C13H19N3O2S2/c1-16(2)8-7-15-20(17,18)13-10-5-3-4-6-11(10)19-12(13)9-14/h3-6,15H,7-9,14H2,1-2H3
InChIKeyJFFIEUIYPFQSGF-UHFFFAOYSA-N
XLogP1.20
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Jnj 26990990
CID 11687376
4-[2-(1-Benzothiophen-3-ylmethylamino)ethyl]benzenesulfonamide
CID 168288549
N-(2-(3-(4-(aminomethyl)phenyl)propylamino)ethyl)benzo[b]thiophene-5-sulfonamide
CID 10294609
5-[(Dimethylamino)methyl]-1-benzothiophene-2-sulfonamide
CID 13922869
N-(2-(3-(4-(aminomethyl)phenyl)propylamino)ethyl)benzo[b]thiophene-2-sulfonamide
CID 44411580
N-[4-(aminosulfonyl)benzyl]-2,5-dimethylthiophene-3-sulfonamide
CID 3238507
2,5-dimethyl-N-(2-phenylethyl)thiophene-3-sulfonamide
CID 711867
N-(1-benzothiophen-3-ylmethyl)thiophene-2-sulfonamide
CID 3802406
N-(1-benzothiophen-3-ylmethyl)-4-methylbenzenesulfonamide
CID 2826167
rac-N-[1-(1-benzothien-3-yl)ethyl]sulfamide
CID 11637451
N-(1-benzothiophen-2-ylmethyl)-2-fluorobenzenesulfonamide
CID 141518729
N-(1-benzothiophen-2-ylmethyl)-4-fluorobenzenesulfonamide
CID 141518730

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-3-sulfonamide?
The IUPAC name of 2-(aminomethyl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-3-sulfonamide (CID 106032317) is 2-(aminomethyl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-3-sulfonamide.
What is the SMILES notation for 2-(aminomethyl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-3-sulfonamide?
The canonical SMILES for 2-(aminomethyl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-3-sulfonamide is CN(C)CCNS(=O)(=O)c1c(CN)sc2ccccc12.
What is the InChIKey of 2-(aminomethyl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-3-sulfonamide?
The InChIKey is JFFIEUIYPFQSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S2/c1-16(2)8-7-15-20(17,18)13-10-5-3-4-6-11(10)19-12(13)9-14/h3-6,15H,7-9,14H2,1-2H3.
What are the key properties of 2-(aminomethyl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-3-sulfonamide?
2-(aminomethyl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-3-sulfonamide has a molecular weight of 313.45 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-3-sulfonamide is sourced from PubChem (CID 106032317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).