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

C17H18N2O3S2 — CID 155801332

IUPACN-[2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-1,3-benzothiazol-2-amine
SMILESCOc1ccc(CCNc2nc3c(S(C)(=O)=O)cccc3s2)cc1
InChIInChI=1S/C17H18N2O3S2/c1-22-13-8-6-12(7-9-13)10-11-18-17-19-16-14(23-17)4-3-5-15(16)24(2,20)21/h3-9H,10-11H2,1-2H3,(H,18,19)
InChIKeyFKEIUSQNOYRSHW-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.36
Rot. Bonds6

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

N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-1,3-benzothiazol-2-amine (PubChem CID 155801332) has the molecular formula C17H18N2O3S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-1,3-benzothiazol-2-amine
PubChem CID155801332
Molecular FormulaC17H18N2O3S2
Molecular Weight362.48 g/mol
Exact Mass362.08
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-1,3-benzothiazol-2-amine
SMILESCOc1ccc(CCNc2nc3c(S(C)(=O)=O)cccc3s2)cc1
InChIInChI=1S/C17H18N2O3S2/c1-22-13-8-6-12(7-9-13)10-11-18-17-19-16-14(23-17)4-3-5-15(16)24(2,20)21/h3-9H,10-11H2,1-2H3,(H,18,19)
InChIKeyFKEIUSQNOYRSHW-UHFFFAOYSA-N
XLogP3.36
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N',N'-dimethyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine;hydrochloride
CID 71779017
N-[(4-methoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-1,3-benzothiazol-2-amine
CID 165435955
4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-1,3-benzothiazol-2-amine
CID 45496623
4-ethyl-6-methoxy-N-(2-phenylethyl)-1,3-benzothiazol-2-amine
CID 82548617
N-[2-(4-methoxyphenyl)ethyl]-2-methylsulfonylbenzenesulfonamide
CID 55532187
N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)propanamide
CID 53269327
4,7-dimethoxy-N-(2-phenylethyl)-1,3-benzothiazol-2-amine
CID 82549487
1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 121080807
5-chloro-4-methyl-N-(2-phenylethyl)-1,3-benzothiazol-2-amine
CID 82549540
N-[2-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethyl]-4-methoxy-1,3-benzothiazol-2-amine
CID 46879562
2,5-dimethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 4806091
N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1,3-benzothiazol-2-amine
CID 79130673

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-1,3-benzothiazol-2-amine (CID 155801332) is N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-1,3-benzothiazol-2-amine is COc1ccc(CCNc2nc3c(S(C)(=O)=O)cccc3s2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-1,3-benzothiazol-2-amine?
The InChIKey is FKEIUSQNOYRSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S2/c1-22-13-8-6-12(7-9-13)10-11-18-17-19-16-14(23-17)4-3-5-15(16)24(2,20)21/h3-9H,10-11H2,1-2H3,(H,18,19).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-1,3-benzothiazol-2-amine?
N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-1,3-benzothiazol-2-amine has a molecular weight of 362.48 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 155801332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).