4-[[3-(4-chlorophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propan-2-ylbutan-1-amine

C21H25ClN2O3S — CID 69328776

IUPAC4-[[3-(4-chlorophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propan-2-ylbutan-1-amine
SMILESCC(C)N(C)CCCCOc1ccc2c(c1)S(=O)(=O)N=C2c1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN2O3S/c1-15(2)24(3)12-4-5-13-27-18-10-11-19-20(14-18)28(25,26)23-21(19)16-6-8-17(22)9-7-16/h6-11,14-15H,4-5,12-13H2,1-3H3
InChIKeyFNARGCQXVTYYPR-UHFFFAOYSA-N
MW420.96 g/mol
LogP4.38
Rot. Bonds8

About 4-[[3-(4-chlorophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propan-2-ylbutan-1-amine

4-[[3-(4-chlorophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propan-2-ylbutan-1-amine (PubChem CID 69328776) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is 4-[[3-(4-chlorophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name4-[[3-(4-chlorophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propan-2-ylbutan-1-amine
PubChem CID69328776
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC Name4-[[3-(4-chlorophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propan-2-ylbutan-1-amine
SMILESCC(C)N(C)CCCCOc1ccc2c(c1)S(=O)(=O)N=C2c1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN2O3S/c1-15(2)24(3)12-4-5-13-27-18-10-11-19-20(14-18)28(25,26)23-21(19)16-6-8-17(22)9-7-16/h6-11,14-15H,4-5,12-13H2,1-3H3
InChIKeyFNARGCQXVTYYPR-UHFFFAOYSA-N
XLogP4.38
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(4-bromophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propylbutan-1-amine
CID 69328704
6-[4-(6-bromo-1,1-dioxo-1,2-benzothiazol-3-yl)phenoxy]-N-methylhexan-1-amine
CID 22446485
3-(4-ethylphenyl)-1,1-dioxo-1,2-benzothiazole-6-sulfonamide
CID 57395578
2-[4,6-bis(4-chlorophenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol;octane
CID 158984811
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-(methylamino)propanamide
CID 60718587
3-[3-[methyl(propan-2-yl)amino]propoxy]aniline
CID 43365525
3-(4-chlorophenyl)-7-[4-[2-(dimethylamino)ethyl-methylamino]butoxy]chromen-4-one;dihydrochloride
CID 168920338
3-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-propan-2-ylpropan-1-amine;hydrochloride
CID 135323664
2-[4-[4-[4-(2-acetyloxyethoxy)-2-hydroxyphenyl]-6-(4-chlorophenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]ethyl acetate
CID 135828192
(2R)-2-[3-(4-chlorophenoxy)propyl-methylamino]-N-(3-methylphenyl)propanamide
CID 125167326
2-[4-[5-[1-acetyl-3-(4-chlorophenyl)indol-6-yl]oxypentyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 69190292
5-(4-butoxyphenyl)-7-chloro-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepine
CID 135425551

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-chlorophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propan-2-ylbutan-1-amine?
The IUPAC name of 4-[[3-(4-chlorophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propan-2-ylbutan-1-amine (CID 69328776) is 4-[[3-(4-chlorophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 4-[[3-(4-chlorophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 4-[[3-(4-chlorophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propan-2-ylbutan-1-amine is CC(C)N(C)CCCCOc1ccc2c(c1)S(=O)(=O)N=C2c1ccc(Cl)cc1.
What is the InChIKey of 4-[[3-(4-chlorophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propan-2-ylbutan-1-amine?
The InChIKey is FNARGCQXVTYYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c1-15(2)24(3)12-4-5-13-27-18-10-11-19-20(14-18)28(25,26)23-21(19)16-6-8-17(22)9-7-16/h6-11,14-15H,4-5,12-13H2,1-3H3.
What are the key properties of 4-[[3-(4-chlorophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propan-2-ylbutan-1-amine?
4-[[3-(4-chlorophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propan-2-ylbutan-1-amine has a molecular weight of 420.96 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-chlorophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 69328776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).