N-benzyl-2-hexylsulfanyl-1,3-benzothiazole-6-sulfonamide

C20H24N2O2S3 — CID 141031818

IUPACN-benzyl-2-hexylsulfanyl-1,3-benzothiazole-6-sulfonamide
SMILESCCCCCCSc1nc2ccc(S(=O)(=O)NCc3ccccc3)cc2s1
InChIInChI=1S/C20H24N2O2S3/c1-2-3-4-8-13-25-20-22-18-12-11-17(14-19(18)26-20)27(23,24)21-15-16-9-6-5-7-10-16/h5-7,9-12,14,21H,2-4,8,13,15H2,1H3
InChIKeyGODAIQSNYRAEQF-UHFFFAOYSA-N
MW420.63 g/mol
LogP5.45
Rot. Bonds10

About N-benzyl-2-hexylsulfanyl-1,3-benzothiazole-6-sulfonamide

N-benzyl-2-hexylsulfanyl-1,3-benzothiazole-6-sulfonamide (PubChem CID 141031818) has the molecular formula C20H24N2O2S3 and a molecular weight of 420.63 g/mol. Its IUPAC name is N-benzyl-2-hexylsulfanyl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-benzyl-2-hexylsulfanyl-1,3-benzothiazole-6-sulfonamide
PubChem CID141031818
Molecular FormulaC20H24N2O2S3
Molecular Weight420.63 g/mol
Exact Mass420.10
IUPAC NameN-benzyl-2-hexylsulfanyl-1,3-benzothiazole-6-sulfonamide
SMILESCCCCCCSc1nc2ccc(S(=O)(=O)NCc3ccccc3)cc2s1
InChIInChI=1S/C20H24N2O2S3/c1-2-3-4-8-13-25-20-22-18-12-11-17(14-19(18)26-20)27(23,24)21-15-16-9-6-5-7-10-16/h5-7,9-12,14,21H,2-4,8,13,15H2,1H3
InChIKeyGODAIQSNYRAEQF-UHFFFAOYSA-N
XLogP5.45
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.63
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-5-phenylpentanamide
CID 18551635
2-butylsulfanyl-N-(1-diethoxyphosphoryl-2-phenylethyl)-1,3-benzothiazole-6-sulfonamide
CID 18551658
methyl (2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]propanoate
CID 90746157
(2R)-2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-4-methylsulfanylbutanamide
CID 87887951
(2R)-2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-hydroxypropanamide
CID 70023771
N-[2-(3-chlorophenyl)ethyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682318
(2R)-3-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-2-[(2-heptylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]propanoic acid
CID 20577791
(2R)-3-methyl-2-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid
CID 10200307
2-ethylsulfanyl-N-(3-methylbutyl)-1,3-benzothiazole-6-sulfonamide
CID 142682349
2-ethylsulfanyl-N-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
CID 142682264
2-ethylsulfanyl-N-[2-(2-fluorophenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
CID 142682317
N-benzyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide
CID 6624557

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-hexylsulfanyl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-benzyl-2-hexylsulfanyl-1,3-benzothiazole-6-sulfonamide (CID 141031818) is N-benzyl-2-hexylsulfanyl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-benzyl-2-hexylsulfanyl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-benzyl-2-hexylsulfanyl-1,3-benzothiazole-6-sulfonamide is CCCCCCSc1nc2ccc(S(=O)(=O)NCc3ccccc3)cc2s1.
What is the InChIKey of N-benzyl-2-hexylsulfanyl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is GODAIQSNYRAEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S3/c1-2-3-4-8-13-25-20-22-18-12-11-17(14-19(18)26-20)27(23,24)21-15-16-9-6-5-7-10-16/h5-7,9-12,14,21H,2-4,8,13,15H2,1H3.
What are the key properties of N-benzyl-2-hexylsulfanyl-1,3-benzothiazole-6-sulfonamide?
N-benzyl-2-hexylsulfanyl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 420.63 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-hexylsulfanyl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 141031818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).