N-[(3-methylphenyl)methyl]-6-methylsulfonyl-1,3-benzothiazol-2-amine

C16H16N2O2S2 — CID 110827391

IUPACN-[(3-methylphenyl)methyl]-6-methylsulfonyl-1,3-benzothiazol-2-amine
SMILESCc1cccc(CNc2nc3ccc(S(C)(=O)=O)cc3s2)c1
InChIInChI=1S/C16H16N2O2S2/c1-11-4-3-5-12(8-11)10-17-16-18-14-7-6-13(22(2,19)20)9-15(14)21-16/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyJSBHRARSAJNCMZ-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.62
Rot. Bonds4

About N-[(3-methylphenyl)methyl]-6-methylsulfonyl-1,3-benzothiazol-2-amine

N-[(3-methylphenyl)methyl]-6-methylsulfonyl-1,3-benzothiazol-2-amine (PubChem CID 110827391) has the molecular formula C16H16N2O2S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-6-methylsulfonyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-6-methylsulfonyl-1,3-benzothiazol-2-amine
PubChem CID110827391
Molecular FormulaC16H16N2O2S2
Molecular Weight332.45 g/mol
Exact Mass332.07
IUPAC NameN-[(3-methylphenyl)methyl]-6-methylsulfonyl-1,3-benzothiazol-2-amine
SMILESCc1cccc(CNc2nc3ccc(S(C)(=O)=O)cc3s2)c1
InChIInChI=1S/C16H16N2O2S2/c1-11-4-3-5-12(8-11)10-17-16-18-14-7-6-13(22(2,19)20)9-15(14)21-16/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyJSBHRARSAJNCMZ-UHFFFAOYSA-N
XLogP3.62
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-6-ethylsulfonyl-1,3-benzothiazol-2-amine
CID 82549061
2-chloro-N-[(3-methylphenyl)methyl]-5-methylsulfonylaniline
CID 43682081
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propane-1-sulfonamide
CID 110757005
2,4,5-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 35764710
2-(3-methoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2666779
4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethylamino)benzamide
CID 110162755
1-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenyl]-N-methylmethanesulfonamide
CID 47087694
N-[(4-fluorophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine
CID 71628497
2-(3,4-dimethylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2666726
N,6-dibenzyl-1,3-benzothiazol-2-amine
CID 82548710
N-ethyl-6-propan-2-ylsulfonyl-1,3-benzothiazol-2-amine
CID 82549051
(E)-3-(3-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 2666768

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-6-methylsulfonyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(3-methylphenyl)methyl]-6-methylsulfonyl-1,3-benzothiazol-2-amine (CID 110827391) is N-[(3-methylphenyl)methyl]-6-methylsulfonyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-6-methylsulfonyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(3-methylphenyl)methyl]-6-methylsulfonyl-1,3-benzothiazol-2-amine is Cc1cccc(CNc2nc3ccc(S(C)(=O)=O)cc3s2)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-6-methylsulfonyl-1,3-benzothiazol-2-amine?
The InChIKey is JSBHRARSAJNCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S2/c1-11-4-3-5-12(8-11)10-17-16-18-14-7-6-13(22(2,19)20)9-15(14)21-16/h3-9H,10H2,1-2H3,(H,17,18).
What are the key properties of N-[(3-methylphenyl)methyl]-6-methylsulfonyl-1,3-benzothiazol-2-amine?
N-[(3-methylphenyl)methyl]-6-methylsulfonyl-1,3-benzothiazol-2-amine has a molecular weight of 332.45 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-6-methylsulfonyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 110827391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).