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

C23H21N3O4S — CID 34404528

IUPAC4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]benzamide
SMILESCOc1ccccc1CCNC(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C23H21N3O4S/c1-30-20-8-4-2-6-16(20)14-15-24-23(27)17-10-12-18(13-11-17)25-22-19-7-3-5-9-21(19)31(28,29)26-22/h2-13H,14-15H2,1H3,(H,24,27)(H,25,26)
InChIKeyWMZCMIRRSBODRK-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.23
Rot. Bonds6

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

4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]benzamide (PubChem CID 34404528) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]benzamide
PubChem CID34404528
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]benzamide
SMILESCOc1ccccc1CCNC(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C23H21N3O4S/c1-30-20-8-4-2-6-16(20)14-15-24-23(27)17-10-12-18(13-11-17)25-22-19-7-3-5-9-21(19)31(28,29)26-22/h2-13H,14-15H2,1H3,(H,24,27)(H,25,26)
InChIKeyWMZCMIRRSBODRK-UHFFFAOYSA-N
XLogP3.23
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.23
H-Bond Donors ≤ 52
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-[2-(2-methoxyphenyl)ethyl]benzamide?
The IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]benzamide (CID 34404528) is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]benzamide?
The canonical SMILES for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]benzamide is COc1ccccc1CCNC(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]benzamide?
The InChIKey is WMZCMIRRSBODRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-30-20-8-4-2-6-16(20)14-15-24-23(27)17-10-12-18(13-11-17)25-22-19-7-3-5-9-21(19)31(28,29)26-22/h2-13H,14-15H2,1H3,(H,24,27)(H,25,26).
What are the key properties of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]benzamide?
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[2-(2-methoxyphenyl)ethyl]benzamide has a molecular weight of 435.51 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 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-[2-(2-methoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 34404528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).