4-[[3-(4-bromophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propylbutan-1-amine

C21H25BrN2O3S — CID 69328704

IUPAC4-[[3-(4-bromophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propylbutan-1-amine
SMILESCCCN(C)CCCCOc1ccc2c(c1)S(=O)(=O)N=C2c1ccc(Br)cc1
InChIInChI=1S/C21H25BrN2O3S/c1-3-12-24(2)13-4-5-14-27-18-10-11-19-20(15-18)28(25,26)23-21(19)16-6-8-17(22)9-7-16/h6-11,15H,3-5,12-14H2,1-2H3
InChIKeyBQIYUXKREITGML-UHFFFAOYSA-N
MW465.41 g/mol
LogP4.49
Rot. Bonds9

About 4-[[3-(4-bromophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propylbutan-1-amine

4-[[3-(4-bromophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propylbutan-1-amine (PubChem CID 69328704) has the molecular formula C21H25BrN2O3S and a molecular weight of 465.41 g/mol. Its IUPAC name is 4-[[3-(4-bromophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name4-[[3-(4-bromophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propylbutan-1-amine
PubChem CID69328704
Molecular FormulaC21H25BrN2O3S
Molecular Weight465.41 g/mol
Exact Mass464.08
IUPAC Name4-[[3-(4-bromophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propylbutan-1-amine
SMILESCCCN(C)CCCCOc1ccc2c(c1)S(=O)(=O)N=C2c1ccc(Br)cc1
InChIInChI=1S/C21H25BrN2O3S/c1-3-12-24(2)13-4-5-14-27-18-10-11-19-20(15-18)28(25,26)23-21(19)16-6-8-17(22)9-7-16/h6-11,15H,3-5,12-14H2,1-2H3
InChIKeyBQIYUXKREITGML-UHFFFAOYSA-N
XLogP4.49
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 54.49
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-chlorophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propan-2-ylbutan-1-amine
CID 69328776
6-[4-(6-bromo-1,1-dioxo-1,2-benzothiazol-3-yl)phenoxy]-N-methylhexan-1-amine
CID 22446485
N-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-methylpentan-1-amine
CID 70009806
N-(4-bromophenyl)-4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]aniline
CID 162394350
2-[4-(4-bromophenyl)phenyl]-1,4-didecoxybenzene
CID 155925838
N-[2-(4-bromophenoxy)ethyl]-2-[butyl(methyl)amino]-N-methylacetamide
CID 56827978
3-(4-bromophenoxy)-N,N-dipropylpropan-1-amine
CID 5262100
N-[2-(4-bromophenoxy)ethyl]-3-methoxy-N-methylpropan-1-amine
CID 60970554
4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-dimethylbutan-1-amine
CID 22314143
2,7-bis[5-(dipropylamino)pentoxy]fluoren-9-one
CID 154339493
2-[3-(4-bromophenoxy)propanoyl-propylamino]acetic acid
CID 61008318
2-(4-bromophenyl)-5-(4-butoxyphenyl)-7-ethoxy-3H-1,3,4-benzotriazepine
CID 135425541

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-bromophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propylbutan-1-amine?
The IUPAC name of 4-[[3-(4-bromophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propylbutan-1-amine (CID 69328704) is 4-[[3-(4-bromophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 4-[[3-(4-bromophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propylbutan-1-amine?
The canonical SMILES for 4-[[3-(4-bromophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propylbutan-1-amine is CCCN(C)CCCCOc1ccc2c(c1)S(=O)(=O)N=C2c1ccc(Br)cc1.
What is the InChIKey of 4-[[3-(4-bromophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propylbutan-1-amine?
The InChIKey is BQIYUXKREITGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3S/c1-3-12-24(2)13-4-5-14-27-18-10-11-19-20(15-18)28(25,26)23-21(19)16-6-8-17(22)9-7-16/h6-11,15H,3-5,12-14H2,1-2H3.
What are the key properties of 4-[[3-(4-bromophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propylbutan-1-amine?
4-[[3-(4-bromophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propylbutan-1-amine has a molecular weight of 465.41 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-bromophenyl)-1,1-dioxo-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 69328704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).