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

C12H16N4O2S2 — CID 103976004

IUPAC1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]ethanamine
SMILESCC(N)C1CCN(S(=O)(=O)c2cccc3nsnc23)C1
InChIInChI=1S/C12H16N4O2S2/c1-8(13)9-5-6-16(7-9)20(17,18)11-4-2-3-10-12(11)15-19-14-10/h2-4,8-9H,5-7,13H2,1H3
InChIKeyMTJUBZBUFITCEV-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.05
Rot. Bonds3

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

1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]ethanamine (PubChem CID 103976004) 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]ethanamine.

Molecular Properties

Compound Name1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]ethanamine
PubChem CID103976004
Molecular FormulaC12H16N4O2S2
Molecular Weight312.42 g/mol
Exact Mass312.07
IUPAC Name1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]ethanamine
SMILESCC(N)C1CCN(S(=O)(=O)c2cccc3nsnc23)C1
InChIInChI=1S/C12H16N4O2S2/c1-8(13)9-5-6-16(7-9)20(17,18)11-4-2-3-10-12(11)15-19-14-10/h2-4,8-9H,5-7,13H2,1H3
InChIKeyMTJUBZBUFITCEV-UHFFFAOYSA-N
XLogP1.05
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.05
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
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-amine
CID 102977572
1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 63263791
N-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48737430
(3R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 41087760
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N,N-bis(2-methylpropyl)piperidine-4-carboxamide
CID 5322968
4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-2-methylmorpholine
CID 46677358
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 5060907
4-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 121197780
4-[[(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]sulfonyl]-2,1,3-benzothiadiazole
CID 99842500
4-(4-pyridin-4-ylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 22585591

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]ethanamine?
The IUPAC name of 1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]ethanamine (CID 103976004) is 1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]ethanamine is CC(N)C1CCN(S(=O)(=O)c2cccc3nsnc23)C1.
What is the InChIKey of 1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]ethanamine?
The InChIKey is MTJUBZBUFITCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S2/c1-8(13)9-5-6-16(7-9)20(17,18)11-4-2-3-10-12(11)15-19-14-10/h2-4,8-9H,5-7,13H2,1H3.
What are the key properties of 1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]ethanamine?
1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]ethanamine has a molecular weight of 312.42 g/mol, XLogP of 1.05, 3 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]ethanamine is sourced from PubChem (CID 103976004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).