[3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-1-benzothiophen-2-yl]methanamine

C15H20N2O2S2 — CID 79180012

IUPAC[3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-1-benzothiophen-2-yl]methanamine
SMILESCC1CN(S(=O)(=O)c2c(CN)sc3ccccc23)CC1C
InChIInChI=1S/C15H20N2O2S2/c1-10-8-17(9-11(10)2)21(18,19)15-12-5-3-4-6-13(12)20-14(15)7-16/h3-6,10-11H,7-9,16H2,1-2H3
InChIKeyYUTRASOVQGQDOS-UHFFFAOYSA-N
MW324.47 g/mol
LogP2.64
Rot. Bonds3

About [3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-1-benzothiophen-2-yl]methanamine

[3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-1-benzothiophen-2-yl]methanamine (PubChem CID 79180012) has the molecular formula C15H20N2O2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is [3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-1-benzothiophen-2-yl]methanamine.

Molecular Properties

Compound Name[3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-1-benzothiophen-2-yl]methanamine
PubChem CID79180012
Molecular FormulaC15H20N2O2S2
Molecular Weight324.47 g/mol
Exact Mass324.10
IUPAC Name[3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-1-benzothiophen-2-yl]methanamine
SMILESCC1CN(S(=O)(=O)c2c(CN)sc3ccccc23)CC1C
InChIInChI=1S/C15H20N2O2S2/c1-10-8-17(9-11(10)2)21(18,19)15-12-5-3-4-6-13(12)20-14(15)7-16/h3-6,10-11H,7-9,16H2,1-2H3
InChIKeyYUTRASOVQGQDOS-UHFFFAOYSA-N
XLogP2.64
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[(2-methoxycarbonyl-1-benzothiophen-3-yl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122104006
2-(aminomethyl)-N-(1-cyclopropylpropan-2-yl)-1-benzothiophene-3-sulfonamide
CID 106065687
[3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1-benzothiophen-2-yl]methanamine
CID 114597100
[3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophen-2-yl]methanol
CID 106317031
2-(aminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]-1-benzothiophene-3-sulfonamide
CID 106093158
2-(aminomethyl)-N-[2-(dimethylamino)ethyl]-1-benzothiophene-3-sulfonamide
CID 106032317
[3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1-benzothiophen-2-yl]methanol
CID 114413780
(3-methyl-1-benzothiophen-2-yl)methanamine
CID 67504872
2-(aminomethyl)-N-(2-propan-2-yloxyethyl)-1-benzothiophene-3-sulfonamide
CID 106077441
1-[3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-4-methylthiophen-2-yl]-N-methylmethanamine
CID 102754265
2-butyl-1-benzothiophene-3-sulfonamide
CID 18331900
3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylic acid
CID 107215011

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-1-benzothiophen-2-yl]methanamine?
The IUPAC name of [3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-1-benzothiophen-2-yl]methanamine (CID 79180012) is [3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-1-benzothiophen-2-yl]methanamine.
What is the SMILES notation for [3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-1-benzothiophen-2-yl]methanamine?
The canonical SMILES for [3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-1-benzothiophen-2-yl]methanamine is CC1CN(S(=O)(=O)c2c(CN)sc3ccccc23)CC1C.
What is the InChIKey of [3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-1-benzothiophen-2-yl]methanamine?
The InChIKey is YUTRASOVQGQDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S2/c1-10-8-17(9-11(10)2)21(18,19)15-12-5-3-4-6-13(12)20-14(15)7-16/h3-6,10-11H,7-9,16H2,1-2H3.
What are the key properties of [3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-1-benzothiophen-2-yl]methanamine?
[3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-1-benzothiophen-2-yl]methanamine has a molecular weight of 324.47 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-1-benzothiophen-2-yl]methanamine is sourced from PubChem (CID 79180012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).