N-[2,6-di(propan-2-yl)phenyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide

C21H26N2O2S3 — CID 142682262

IUPACN-[2,6-di(propan-2-yl)phenyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
SMILESCCSc1nc2ccc(S(=O)(=O)Nc3c(C(C)C)cccc3C(C)C)cc2s1
InChIInChI=1S/C21H26N2O2S3/c1-6-26-21-22-18-11-10-15(12-19(18)27-21)28(24,25)23-20-16(13(2)3)8-7-9-17(20)14(4)5/h7-14,23H,6H2,1-5H3
InChIKeySSUPSJYKLHIAEF-UHFFFAOYSA-N
MW434.65 g/mol
LogP6.46
Rot. Bonds7

About N-[2,6-di(propan-2-yl)phenyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide

N-[2,6-di(propan-2-yl)phenyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide (PubChem CID 142682262) has the molecular formula C21H26N2O2S3 and a molecular weight of 434.65 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
PubChem CID142682262
Molecular FormulaC21H26N2O2S3
Molecular Weight434.65 g/mol
Exact Mass434.12
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
SMILESCCSc1nc2ccc(S(=O)(=O)Nc3c(C(C)C)cccc3C(C)C)cc2s1
InChIInChI=1S/C21H26N2O2S3/c1-6-26-21-22-18-11-10-15(12-19(18)27-21)28(24,25)23-20-16(13(2)3)8-7-9-17(20)14(4)5/h7-14,23H,6H2,1-5H3
InChIKeySSUPSJYKLHIAEF-UHFFFAOYSA-N
XLogP6.46
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.65
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethylsulfanyl-N-(4-propan-2-ylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 142682269
2-ethylsulfanyl-N-(3-methylbutyl)-1,3-benzothiazole-6-sulfonamide
CID 142682349
N-(4-chloro-2-fluorophenyl)-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682266
2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682315
N-cyclohexyl-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682357
N-[2-(3-chlorophenyl)ethyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 142682318
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-3-fluoro-4-methylbenzenesulfonamide
CID 50840019
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
(2R)-3-methyl-2-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid
CID 10200307
4-butan-2-yl-N-[2,6-di(propan-2-yl)phenyl]benzenesulfonamide
CID 19683986
N-[2,6-di(propan-2-yl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 2696937

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide (CID 142682262) is N-[2,6-di(propan-2-yl)phenyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide is CCSc1nc2ccc(S(=O)(=O)Nc3c(C(C)C)cccc3C(C)C)cc2s1.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is SSUPSJYKLHIAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S3/c1-6-26-21-22-18-11-10-15(12-19(18)27-21)28(24,25)23-20-16(13(2)3)8-7-9-17(20)14(4)5/h7-14,23H,6H2,1-5H3.
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide?
N-[2,6-di(propan-2-yl)phenyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 434.65 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-2-ethylsulfanyl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 142682262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).