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

C25H25N3O5S — CID 46418067

IUPAC4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]benzamide
SMILESCCOc1ccc(C(C)NC(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)cc1OC
InChIInChI=1S/C25H25N3O5S/c1-4-33-21-14-11-18(15-22(21)32-3)16(2)26-25(29)17-9-12-19(13-10-17)27-24-20-7-5-6-8-23(20)34(30,31)28-24/h5-16H,4H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyFRIJEZGRBXNLEK-UHFFFAOYSA-N
MW479.56 g/mol
LogP4.15
Rot. Bonds7

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

4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]benzamide (PubChem CID 46418067) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]benzamide
PubChem CID46418067
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]benzamide
SMILESCCOc1ccc(C(C)NC(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)cc1OC
InChIInChI=1S/C25H25N3O5S/c1-4-33-21-14-11-18(15-22(21)32-3)16(2)26-25(29)17-9-12-19(13-10-17)27-24-20-7-5-6-8-23(20)34(30,31)28-24/h5-16H,4H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyFRIJEZGRBXNLEK-UHFFFAOYSA-N
XLogP4.15
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(4-ethoxy-3-methoxyphenyl)ethyl]benzamide?
The IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]benzamide (CID 46418067) is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]benzamide?
The canonical SMILES for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]benzamide is CCOc1ccc(C(C)NC(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)cc1OC.
What is the InChIKey of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]benzamide?
The InChIKey is FRIJEZGRBXNLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-4-33-21-14-11-18(15-22(21)32-3)16(2)26-25(29)17-9-12-19(13-10-17)27-24-20-7-5-6-8-23(20)34(30,31)28-24/h5-16H,4H2,1-3H3,(H,26,29)(H,27,28).
What are the key properties of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]benzamide?
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]benzamide has a molecular weight of 479.56 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 46418067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).