2-[2-(diethylamino)ethylsulfonyl]-1,3-benzothiazol-6-amine

C13H19N3O2S2 — CID 61369330

IUPAC2-[2-(diethylamino)ethylsulfonyl]-1,3-benzothiazol-6-amine
SMILESCCN(CC)CCS(=O)(=O)c1nc2ccc(N)cc2s1
InChIInChI=1S/C13H19N3O2S2/c1-3-16(4-2)7-8-20(17,18)13-15-11-6-5-10(14)9-12(11)19-13/h5-6,9H,3-4,7-8,14H2,1-2H3
InChIKeyDYADSNOXYQSVIE-UHFFFAOYSA-N
MW313.45 g/mol
LogP1.99
Rot. Bonds6

About 2-[2-(diethylamino)ethylsulfonyl]-1,3-benzothiazol-6-amine

2-[2-(diethylamino)ethylsulfonyl]-1,3-benzothiazol-6-amine (PubChem CID 61369330) has the molecular formula C13H19N3O2S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylsulfonyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylsulfonyl]-1,3-benzothiazol-6-amine
PubChem CID61369330
Molecular FormulaC13H19N3O2S2
Molecular Weight313.45 g/mol
Exact Mass313.09
IUPAC Name2-[2-(diethylamino)ethylsulfonyl]-1,3-benzothiazol-6-amine
SMILESCCN(CC)CCS(=O)(=O)c1nc2ccc(N)cc2s1
InChIInChI=1S/C13H19N3O2S2/c1-3-16(4-2)7-8-20(17,18)13-15-11-6-5-10(14)9-12(11)19-13/h5-6,9H,3-4,7-8,14H2,1-2H3
InChIKeyDYADSNOXYQSVIE-UHFFFAOYSA-N
XLogP1.99
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethoxypropylsulfonyl)-1,3-benzothiazol-6-amine
CID 65180674
2-(4,4,4-trifluorobutylsulfonyl)-1,3-benzothiazol-6-amine
CID 115517934
4-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-2,2-dimethylbutanenitrile
CID 65251846
2-(2-pyrazol-1-ylethylsulfonyl)-1,3-benzothiazol-6-amine
CID 61494708
2-[2-(3-methoxypropoxy)ethylsulfonyl]-1,3-benzothiazol-6-amine
CID 103182198
2-[(4-methylphenyl)methylsulfonyl]-1,3-benzothiazol-6-amine
CID 61367237
2-[(6-amino-1,3-benzothiazol-2-yl)sulfonyl]-N-methyl-N-propan-2-ylacetamide
CID 61367807
2-N-[3-(diethylamino)propyl]-2-N-methyl-1,3-benzothiazole-2,6-diamine
CID 68770772
2-(oxolan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine
CID 55090459
2-(trifluoromethylsulfonyl)-1,3-benzothiazol-6-amine
CID 61369334
2-(oxan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine
CID 61368196
4-[2-(diethylamino)ethylsulfonyl]-2-methylaniline
CID 81182264

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylsulfonyl]-1,3-benzothiazol-6-amine?
The IUPAC name of 2-[2-(diethylamino)ethylsulfonyl]-1,3-benzothiazol-6-amine (CID 61369330) is 2-[2-(diethylamino)ethylsulfonyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-[2-(diethylamino)ethylsulfonyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-[2-(diethylamino)ethylsulfonyl]-1,3-benzothiazol-6-amine is CCN(CC)CCS(=O)(=O)c1nc2ccc(N)cc2s1.
What is the InChIKey of 2-[2-(diethylamino)ethylsulfonyl]-1,3-benzothiazol-6-amine?
The InChIKey is DYADSNOXYQSVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S2/c1-3-16(4-2)7-8-20(17,18)13-15-11-6-5-10(14)9-12(11)19-13/h5-6,9H,3-4,7-8,14H2,1-2H3.
What are the key properties of 2-[2-(diethylamino)ethylsulfonyl]-1,3-benzothiazol-6-amine?
2-[2-(diethylamino)ethylsulfonyl]-1,3-benzothiazol-6-amine has a molecular weight of 313.45 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylsulfonyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 61369330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).