N-benzyl-6-ethylsulfonyl-1,3-benzothiazol-2-amine

C16H16N2O2S2 — CID 82549061

IUPACN-benzyl-6-ethylsulfonyl-1,3-benzothiazol-2-amine
SMILESCCS(=O)(=O)c1ccc2nc(NCc3ccccc3)sc2c1
InChIInChI=1S/C16H16N2O2S2/c1-2-22(19,20)13-8-9-14-15(10-13)21-16(18-14)17-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,17,18)
InChIKeyYZSVMTXVQRVJLD-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.70
Rot. Bonds5

About N-benzyl-6-ethylsulfonyl-1,3-benzothiazol-2-amine

N-benzyl-6-ethylsulfonyl-1,3-benzothiazol-2-amine (PubChem CID 82549061) has the molecular formula C16H16N2O2S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is N-benzyl-6-ethylsulfonyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-benzyl-6-ethylsulfonyl-1,3-benzothiazol-2-amine
PubChem CID82549061
Molecular FormulaC16H16N2O2S2
Molecular Weight332.45 g/mol
Exact Mass332.07
IUPAC NameN-benzyl-6-ethylsulfonyl-1,3-benzothiazol-2-amine
SMILESCCS(=O)(=O)c1ccc2nc(NCc3ccccc3)sc2c1
InChIInChI=1S/C16H16N2O2S2/c1-2-22(19,20)13-8-9-14-15(10-13)21-16(18-14)17-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,17,18)
InChIKeyYZSVMTXVQRVJLD-UHFFFAOYSA-N
XLogP3.70
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-methylphenyl)methyl]-6-methylsulfonyl-1,3-benzothiazol-2-amine
CID 110827391
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
N,6-dibenzyl-1,3-benzothiazol-2-amine
CID 82548710
2-(benzylamino)-1,3-benzothiazole-6-carboxylic acid
CID 82549782
N-ethyl-6-propan-2-ylsulfonyl-1,3-benzothiazol-2-amine
CID 82549051
N-benzyl-6-(4-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 102448175
propyl 2-(benzylamino)-1,3-benzothiazole-6-carboxylate
CID 82549746
N-(1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide
CID 7578996
6-benzyl-N-ethyl-1,3-benzothiazol-2-amine
CID 82548714
1-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide
CID 47087694
N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]-2-phenylacetamide
CID 4080204
N-benzyl-5-methoxy-1,3-benzothiazol-2-amine
CID 7208982

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-ethylsulfonyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-benzyl-6-ethylsulfonyl-1,3-benzothiazol-2-amine (CID 82549061) is N-benzyl-6-ethylsulfonyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-benzyl-6-ethylsulfonyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-benzyl-6-ethylsulfonyl-1,3-benzothiazol-2-amine is CCS(=O)(=O)c1ccc2nc(NCc3ccccc3)sc2c1.
What is the InChIKey of N-benzyl-6-ethylsulfonyl-1,3-benzothiazol-2-amine?
The InChIKey is YZSVMTXVQRVJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S2/c1-2-22(19,20)13-8-9-14-15(10-13)21-16(18-14)17-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H,17,18).
What are the key properties of N-benzyl-6-ethylsulfonyl-1,3-benzothiazol-2-amine?
N-benzyl-6-ethylsulfonyl-1,3-benzothiazol-2-amine has a molecular weight of 332.45 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-ethylsulfonyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 82549061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).