2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-methylphenyl)ethanesulfonamide

C16H16N2O2S3 — CID 91142408

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-methylphenyl)ethanesulfonamide
SMILESCc1cccc(C(CSc2nc3ccccc3s2)S(N)(=O)=O)c1
InChIInChI=1S/C16H16N2O2S3/c1-11-5-4-6-12(9-11)15(23(17,19)20)10-21-16-18-13-7-2-3-8-14(13)22-16/h2-9,15H,10H2,1H3,(H2,17,19,20)
InChIKeyMMMAHHSIIRXZNB-UHFFFAOYSA-N
MW364.52 g/mol
LogP3.73
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-methylphenyl)ethanesulfonamide

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-methylphenyl)ethanesulfonamide (PubChem CID 91142408) has the molecular formula C16H16N2O2S3 and a molecular weight of 364.52 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-methylphenyl)ethanesulfonamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-methylphenyl)ethanesulfonamide
PubChem CID91142408
Molecular FormulaC16H16N2O2S3
Molecular Weight364.52 g/mol
Exact Mass364.04
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-methylphenyl)ethanesulfonamide
SMILESCc1cccc(C(CSc2nc3ccccc3s2)S(N)(=O)=O)c1
InChIInChI=1S/C16H16N2O2S3/c1-11-5-4-6-12(9-11)15(23(17,19)20)10-21-16-18-13-7-2-3-8-14(13)22-16/h2-9,15H,10H2,1H3,(H2,17,19,20)
InChIKeyMMMAHHSIIRXZNB-UHFFFAOYSA-N
XLogP3.73
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-methylphenyl)butane-1-sulfonamide
CID 91017725
2-[(5-methyl-1,3-benzothiazol-2-yl)sulfanyl]-1-(2-methylphenyl)ethanesulfonamide
CID 91560755
4-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)butane-1-sulfonamide
CID 91005106
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanamine
CID 64615749
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
CID 66009891
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872
2-[(2S)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]sulfanyl-1,3-benzothiazole
CID 101004249
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine
CID 59439351
2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate
CID 3789139
3-(1,3-benzothiazol-2-ylsulfanyl)-1,1,1-trifluoropropan-2-amine
CID 21478228
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate
CID 71381702
1-(1,3-benzothiazol-2-ylsulfanyl)-3-(2,4,6-trimethylphenoxy)propan-2-ol
CID 127243975

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-methylphenyl)ethanesulfonamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-methylphenyl)ethanesulfonamide (CID 91142408) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-methylphenyl)ethanesulfonamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-methylphenyl)ethanesulfonamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-methylphenyl)ethanesulfonamide is Cc1cccc(C(CSc2nc3ccccc3s2)S(N)(=O)=O)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-methylphenyl)ethanesulfonamide?
The InChIKey is MMMAHHSIIRXZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S3/c1-11-5-4-6-12(9-11)15(23(17,19)20)10-21-16-18-13-7-2-3-8-14(13)22-16/h2-9,15H,10H2,1H3,(H2,17,19,20).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-methylphenyl)ethanesulfonamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-methylphenyl)ethanesulfonamide has a molecular weight of 364.52 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3-methylphenyl)ethanesulfonamide is sourced from PubChem (CID 91142408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).