1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]-N-methylmethanamine

C12H16N4O2S2 — CID 63263791

IUPAC1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCN(S(=O)(=O)c2cccc3nsnc23)C1
InChIInChI=1S/C12H16N4O2S2/c1-13-7-9-5-6-16(8-9)20(17,18)11-4-2-3-10-12(11)15-19-14-10/h2-4,9,13H,5-8H2,1H3
InChIKeyGWLOFKLYXOGTIB-UHFFFAOYSA-N
MW312.42 g/mol
LogP0.92
Rot. Bonds4

About 1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]-N-methylmethanamine

1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]-N-methylmethanamine (PubChem CID 63263791) has the molecular formula C12H16N4O2S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]-N-methylmethanamine
PubChem CID63263791
Molecular FormulaC12H16N4O2S2
Molecular Weight312.42 g/mol
Exact Mass312.07
IUPAC Name1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCN(S(=O)(=O)c2cccc3nsnc23)C1
InChIInChI=1S/C12H16N4O2S2/c1-13-7-9-5-6-16(8-9)20(17,18)11-4-2-3-10-12(11)15-19-14-10/h2-4,9,13H,5-8H2,1H3
InChIKeyGWLOFKLYXOGTIB-UHFFFAOYSA-N
XLogP0.92
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methylpyrrolidin-3-amine
CID 115300390
(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol
CID 56898413
4-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 121197780
N-methyl-1-(1-quinolin-8-ylsulfonylpyrrolidin-3-yl)methanamine
CID 119977492
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-amine
CID 102977572
1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]ethanamine
CID 103976004
N-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48737430
4-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 92501464
N-methyl-1-[(3R)-1-(3-methylquinolin-8-yl)sulfonylpyrrolidin-3-yl]methanamine
CID 124684923
4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2-methylmorpholine
CID 46677358
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 5060907
N-[[1-(dimethylsulfamoyl)piperidin-4-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 122161874

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]-N-methylmethanamine (CID 63263791) is 1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]-N-methylmethanamine is CNCC1CCN(S(=O)(=O)c2cccc3nsnc23)C1.
What is the InChIKey of 1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]-N-methylmethanamine?
The InChIKey is GWLOFKLYXOGTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S2/c1-13-7-9-5-6-16(8-9)20(17,18)11-4-2-3-10-12(11)15-19-14-10/h2-4,9,13H,5-8H2,1H3.
What are the key properties of 1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]-N-methylmethanamine?
1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]-N-methylmethanamine has a molecular weight of 312.42 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 63263791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).