[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(2-methylsulfonylanilino)-2-oxoethyl]azanium

C19H22N3O3S2+ — CID 8805160

IUPAC[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(2-methylsulfonylanilino)-2-oxoethyl]azanium
SMILESC[C@H](c1nc2ccccc2s1)[NH+](C)CC(=O)Nc1ccccc1S(C)(=O)=O
InChIInChI=1S/C19H21N3O3S2/c1-13(19-21-14-8-4-6-10-16(14)26-19)22(2)12-18(23)20-15-9-5-7-11-17(15)27(3,24)25/h4-11,13H,12H2,1-3H3,(H,20,23)/p+1/t13-/m1/s1
InChIKeyXGNBWBXMOHKKAL-CYBMUJFWSA-O
MW404.54 g/mol
LogP1.91
Rot. Bonds6

About [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(2-methylsulfonylanilino)-2-oxoethyl]azanium

[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(2-methylsulfonylanilino)-2-oxoethyl]azanium (PubChem CID 8805160) has the molecular formula C19H22N3O3S2+ and a molecular weight of 404.54 g/mol. Its IUPAC name is [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(2-methylsulfonylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(2-methylsulfonylanilino)-2-oxoethyl]azanium
PubChem CID8805160
Molecular FormulaC19H22N3O3S2+
Molecular Weight404.54 g/mol
Exact Mass404.11
IUPAC Name[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(2-methylsulfonylanilino)-2-oxoethyl]azanium
SMILESC[C@H](c1nc2ccccc2s1)[NH+](C)CC(=O)Nc1ccccc1S(C)(=O)=O
InChIInChI=1S/C19H21N3O3S2/c1-13(19-21-14-8-4-6-10-16(14)26-19)22(2)12-18(23)20-15-9-5-7-11-17(15)27(3,24)25/h4-11,13H,12H2,1-3H3,(H,20,23)/p+1/t13-/m1/s1
InChIKeyXGNBWBXMOHKKAL-CYBMUJFWSA-O
XLogP1.91
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]azanium
CID 9047486
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
CID 9047785
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9047447
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9047449
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-(2-phenoxyanilino)ethyl]azanium
CID 9047473
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9047418
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]-methylazanium
CID 9047514
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9047498
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(4-carbamoylanilino)-2-oxoethyl]-methylazanium
CID 9047611
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]azanium
CID 9047602
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9047405
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 9047983

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(2-methylsulfonylanilino)-2-oxoethyl]azanium?
The IUPAC name of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(2-methylsulfonylanilino)-2-oxoethyl]azanium (CID 8805160) is [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(2-methylsulfonylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(2-methylsulfonylanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(2-methylsulfonylanilino)-2-oxoethyl]azanium is C[C@H](c1nc2ccccc2s1)[NH+](C)CC(=O)Nc1ccccc1S(C)(=O)=O.
What is the InChIKey of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(2-methylsulfonylanilino)-2-oxoethyl]azanium?
The InChIKey is XGNBWBXMOHKKAL-CYBMUJFWSA-O. The full InChI is InChI=1S/C19H21N3O3S2/c1-13(19-21-14-8-4-6-10-16(14)26-19)22(2)12-18(23)20-15-9-5-7-11-17(15)27(3,24)25/h4-11,13H,12H2,1-3H3,(H,20,23)/p+1/t13-/m1/s1.
What are the key properties of [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(2-methylsulfonylanilino)-2-oxoethyl]azanium?
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(2-methylsulfonylanilino)-2-oxoethyl]azanium has a molecular weight of 404.54 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(2-methylsulfonylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 8805160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).