N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine

C16H15FN2O2S2 — CID 171702667

IUPACN-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine
SMILESCN(Cc1ccc(F)cc1)c1nc2c(S(C)(=O)=O)cccc2s1
InChIInChI=1S/C16H15FN2O2S2/c1-19(10-11-6-8-12(17)9-7-11)16-18-15-13(22-16)4-3-5-14(15)23(2,20)21/h3-9H,10H2,1-2H3
InChIKeyDSHFKZNORVZTDF-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.48
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine

N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine (PubChem CID 171702667) has the molecular formula C16H15FN2O2S2 and a molecular weight of 350.44 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine
PubChem CID171702667
Molecular FormulaC16H15FN2O2S2
Molecular Weight350.44 g/mol
Exact Mass350.06
IUPAC NameN-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine
SMILESCN(Cc1ccc(F)cc1)c1nc2c(S(C)(=O)=O)cccc2s1
InChIInChI=1S/C16H15FN2O2S2/c1-19(10-11-6-8-12(17)9-7-11)16-18-15-13(22-16)4-3-5-14(15)23(2,20)21/h3-9H,10H2,1-2H3
InChIKeyDSHFKZNORVZTDF-UHFFFAOYSA-N
XLogP3.48
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-methoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine
CID 165435955
N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44946877
N-[2-(dimethylamino)ethyl]-2-(4-methylsulfanylphenyl)-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44946887
N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 8702817
N-[2-(dimethylamino)ethyl]-4-methyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946756
N',N'-dimethyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine;hydrochloride
CID 71779017
4-bromo-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946765
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
CID 41046065
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 74769042
2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methylsulfonyl-1,3-benzothiazole
CID 16941511
2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946789
2-N-[(4-fluorophenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
CID 62751052

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine (CID 171702667) is N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine is CN(Cc1ccc(F)cc1)c1nc2c(S(C)(=O)=O)cccc2s1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine?
The InChIKey is DSHFKZNORVZTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2S2/c1-19(10-11-6-8-12(17)9-7-11)16-18-15-13(22-16)4-3-5-14(15)23(2,20)21/h3-9H,10H2,1-2H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine?
N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine has a molecular weight of 350.44 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 171702667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).