N-(2-benzylsulfanylethyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide

C17H18N2O3S3 — CID 100717919

IUPACN-(2-benzylsulfanylethyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCn1c(=O)sc2cc(S(=O)(=O)NCCSCc3ccccc3)ccc21
InChIInChI=1S/C17H18N2O3S3/c1-19-15-8-7-14(11-16(15)24-17(19)20)25(21,22)18-9-10-23-12-13-5-3-2-4-6-13/h2-8,11,18H,9-10,12H2,1H3
InChIKeyOCBVHJNWRWNYDG-UHFFFAOYSA-N
MW394.54 g/mol
LogP2.81
Rot. Bonds7

About N-(2-benzylsulfanylethyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide

N-(2-benzylsulfanylethyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100717919) has the molecular formula C17H18N2O3S3 and a molecular weight of 394.54 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100717919
Molecular FormulaC17H18N2O3S3
Molecular Weight394.54 g/mol
Exact Mass394.05
IUPAC NameN-(2-benzylsulfanylethyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCn1c(=O)sc2cc(S(=O)(=O)NCCSCc3ccccc3)ccc21
InChIInChI=1S/C17H18N2O3S3/c1-19-15-8-7-14(11-16(15)24-17(19)20)25(21,22)18-9-10-23-12-13-5-3-2-4-6-13/h2-8,11,18H,9-10,12H2,1H3
InChIKeyOCBVHJNWRWNYDG-UHFFFAOYSA-N
XLogP2.81
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100754404
N-[3-(4-fluorophenyl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100720431
3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100536922
2-oxo-N-(3-phenylpropyl)-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100730787
2-oxo-N-(3-phenylpropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736520
3-[(4-chlorophenyl)methyl]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100751988
N-[(2-ethoxyphenyl)methyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100719493
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100729659
N-(3-cyclopentyloxypropyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100720654
3-methyl-N-[(4-methylphenyl)-phenylmethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133234598
3-methyl-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100721189
3-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100721474

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100717919) is N-(2-benzylsulfanylethyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide is Cn1c(=O)sc2cc(S(=O)(=O)NCCSCc3ccccc3)ccc21.
What is the InChIKey of N-(2-benzylsulfanylethyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is OCBVHJNWRWNYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S3/c1-19-15-8-7-14(11-16(15)24-17(19)20)25(21,22)18-9-10-23-12-13-5-3-2-4-6-13/h2-8,11,18H,9-10,12H2,1H3.
What are the key properties of N-(2-benzylsulfanylethyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide?
N-(2-benzylsulfanylethyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 394.54 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100717919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).