4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide

C24H23N3O4S — CID 46588398

IUPAC4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
SMILESCOc1ccccc1C(C)N(C)C(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C24H23N3O4S/c1-16(19-8-4-6-10-21(19)31-3)27(2)24(28)17-12-14-18(15-13-17)25-23-20-9-5-7-11-22(20)32(29,30)26-23/h4-16H,1-3H3,(H,25,26)
InChIKeyVEBIMNHHHDHDKL-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.09
Rot. Bonds5

About 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide

4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide (PubChem CID 46588398) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
PubChem CID46588398
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
SMILESCOc1ccccc1C(C)N(C)C(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C24H23N3O4S/c1-16(19-8-4-6-10-21(19)31-3)27(2)24(28)17-12-14-18(15-13-17)25-23-20-9-5-7-11-22(20)32(29,30)26-23/h4-16H,1-3H3,(H,25,26)
InChIKeyVEBIMNHHHDHDKL-UHFFFAOYSA-N
XLogP4.09
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide?
The IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide (CID 46588398) is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide?
The canonical SMILES for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide is COc1ccccc1C(C)N(C)C(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide?
The InChIKey is VEBIMNHHHDHDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-16(19-8-4-6-10-21(19)31-3)27(2)24(28)17-12-14-18(15-13-17)25-23-20-9-5-7-11-22(20)32(29,30)26-23/h4-16H,1-3H3,(H,25,26).
What are the key properties of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide?
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide has a molecular weight of 449.53 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide is sourced from PubChem (CID 46588398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).