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

C17H18N2O3S2 — CID 165435955

IUPACN-[(4-methoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine
SMILESCOc1ccc(CN(C)c2nc3c(S(C)(=O)=O)cccc3s2)cc1
InChIInChI=1S/C17H18N2O3S2/c1-19(11-12-7-9-13(22-2)10-8-12)17-18-16-14(23-17)5-4-6-15(16)24(3,20)21/h4-10H,11H2,1-3H3
InChIKeyLUNKRWDSIXJLOC-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.34
Rot. Bonds5

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

N-[(4-methoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine (PubChem CID 165435955) has the molecular formula C17H18N2O3S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine
PubChem CID165435955
Molecular FormulaC17H18N2O3S2
Molecular Weight362.48 g/mol
Exact Mass362.08
IUPAC NameN-[(4-methoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine
SMILESCOc1ccc(CN(C)c2nc3c(S(C)(=O)=O)cccc3s2)cc1
InChIInChI=1S/C17H18N2O3S2/c1-19(11-12-7-9-13(22-2)10-8-12)17-18-16-14(23-17)5-4-6-15(16)24(3,20)21/h4-10H,11H2,1-3H3
InChIKeyLUNKRWDSIXJLOC-UHFFFAOYSA-N
XLogP3.34
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine
CID 171702667
N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-1,3-benzothiazol-2-amine
CID 155801332
6-N-[(4-methoxyphenyl)methyl]-6-N-methyl-3-methylsulfonylpyridine-2,6-diamine
CID 171483434
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
3-N-[(4-methoxyphenyl)methyl]-3-N-methyl-1,2,4-thiadiazole-3,5-diamine
CID 155123145
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-(diethylamino)ethyl]-3,4-dimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946922
N-[2-(diethylamino)ethyl]-3,4,5-trimethoxy-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946911
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 74769042

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine (CID 165435955) is N-[(4-methoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine is COc1ccc(CN(C)c2nc3c(S(C)(=O)=O)cccc3s2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine?
The InChIKey is LUNKRWDSIXJLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S2/c1-19(11-12-7-9-13(22-2)10-8-12)17-18-16-14(23-17)5-4-6-15(16)24(3,20)21/h4-10H,11H2,1-3H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine?
N-[(4-methoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine has a molecular weight of 362.48 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 165435955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).