1-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-2-[(2,4-dichlorophenyl)methyl-methylamino]ethanol

C21H26Cl2N2O3S — CID 171048996

IUPAC1-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-2-[(2,4-dichlorophenyl)methyl-methylamino]ethanol
SMILESCN(Cc1ccc(Cl)cc1Cl)CC(O)c1ccc2c(c1)S(=O)(=O)N(C(C)(C)C)C2
InChIInChI=1S/C21H26Cl2N2O3S/c1-21(2,3)25-12-16-6-5-14(9-20(16)29(25,27)28)19(26)13-24(4)11-15-7-8-17(22)10-18(15)23/h5-10,19,26H,11-13H2,1-4H3
InChIKeyWOXZOADROODFEK-UHFFFAOYSA-N
MW457.42 g/mol
LogP4.46
Rot. Bonds5

About 1-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-2-[(2,4-dichlorophenyl)methyl-methylamino]ethanol

1-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-2-[(2,4-dichlorophenyl)methyl-methylamino]ethanol (PubChem CID 171048996) has the molecular formula C21H26Cl2N2O3S and a molecular weight of 457.42 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-2-[(2,4-dichlorophenyl)methyl-methylamino]ethanol.

Molecular Properties

Compound Name1-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-2-[(2,4-dichlorophenyl)methyl-methylamino]ethanol
PubChem CID171048996
Molecular FormulaC21H26Cl2N2O3S
Molecular Weight457.42 g/mol
Exact Mass456.10
IUPAC Name1-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-2-[(2,4-dichlorophenyl)methyl-methylamino]ethanol
SMILESCN(Cc1ccc(Cl)cc1Cl)CC(O)c1ccc2c(c1)S(=O)(=O)N(C(C)(C)C)C2
InChIInChI=1S/C21H26Cl2N2O3S/c1-21(2,3)25-12-16-6-5-14(9-20(16)29(25,27)28)19(26)13-24(4)11-15-7-8-17(22)10-18(15)23/h5-10,19,26H,11-13H2,1-4H3
InChIKeyWOXZOADROODFEK-UHFFFAOYSA-N
XLogP4.46
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-2-[(2,4-dichlorophenyl)methyl-methylamino]ethanol with MolForge

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Related Compounds

(1R)-2-[(2,4-dichlorophenyl)methyl-methylamino]-1-phenylethanol
CID 30980110
N'-[(2,4-dichlorophenyl)methyl]-N',2-dimethylpropane-1,3-diamine
CID 115198677
N-[(2,4-dichlorophenyl)methyl]-N-methylacetamide
CID 19862165
2-[(2,4-dichlorophenyl)methyl-methylamino]propanoic acid
CID 62638137
N-(chloromethyl)-1-(2,4-dichlorophenyl)-N-methylmethanamine
CID 115263252
3-[(2,5-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65316606
2-[(2,4-dichlorophenyl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9196797
1-(2,4-dichlorophenyl)-4,5,5-trimethylhexan-2-one
CID 114967176
N-[(2,4-dichlorophenyl)methyl]-N,2-dimethyl-2-(methylamino)propanamide
CID 62847986
N-[(2,4-dichlorophenyl)methyl]-N-methylbutan-1-amine
CID 5150681
3-chloro-N-[(2,4-dichlorophenyl)methyl]-N-methylpropan-1-amine
CID 115215774
N-[(2,4-dichlorophenyl)methyl]-2,2-dimethylpropanehydrazide
CID 178067840

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-2-[(2,4-dichlorophenyl)methyl-methylamino]ethanol?
The IUPAC name of 1-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-2-[(2,4-dichlorophenyl)methyl-methylamino]ethanol (CID 171048996) is 1-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-2-[(2,4-dichlorophenyl)methyl-methylamino]ethanol.
What is the SMILES notation for 1-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-2-[(2,4-dichlorophenyl)methyl-methylamino]ethanol?
The canonical SMILES for 1-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-2-[(2,4-dichlorophenyl)methyl-methylamino]ethanol is CN(Cc1ccc(Cl)cc1Cl)CC(O)c1ccc2c(c1)S(=O)(=O)N(C(C)(C)C)C2.
What is the InChIKey of 1-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-2-[(2,4-dichlorophenyl)methyl-methylamino]ethanol?
The InChIKey is WOXZOADROODFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N2O3S/c1-21(2,3)25-12-16-6-5-14(9-20(16)29(25,27)28)19(26)13-24(4)11-15-7-8-17(22)10-18(15)23/h5-10,19,26H,11-13H2,1-4H3.
What are the key properties of 1-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-2-[(2,4-dichlorophenyl)methyl-methylamino]ethanol?
1-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-2-[(2,4-dichlorophenyl)methyl-methylamino]ethanol has a molecular weight of 457.42 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-2-[(2,4-dichlorophenyl)methyl-methylamino]ethanol is sourced from PubChem (CID 171048996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).