4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide

C28H23N3O4S — CID 39508957

IUPAC4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(COc2ccccc2)cc1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C28H23N3O4S/c32-28(29-18-20-10-12-21(13-11-20)19-35-24-6-2-1-3-7-24)22-14-16-23(17-15-22)30-27-25-8-4-5-9-26(25)36(33,34)31-27/h1-17H,18-19H2,(H,29,32)(H,30,31)
InChIKeyILCQJVFENBSFRB-UHFFFAOYSA-N
MW497.58 g/mol
LogP4.76
Rot. Bonds7

About 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide

4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide (PubChem CID 39508957) has the molecular formula C28H23N3O4S and a molecular weight of 497.58 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide
PubChem CID39508957
Molecular FormulaC28H23N3O4S
Molecular Weight497.58 g/mol
Exact Mass497.14
IUPAC Name4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(COc2ccccc2)cc1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C28H23N3O4S/c32-28(29-18-20-10-12-21(13-11-20)19-35-24-6-2-1-3-7-24)22-14-16-23(17-15-22)30-27-25-8-4-5-9-26(25)36(33,34)31-27/h1-17H,18-19H2,(H,29,32)(H,30,31)
InChIKeyILCQJVFENBSFRB-UHFFFAOYSA-N
XLogP4.76
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 54.76
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-[[4-(phenoxymethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide (CID 39508957) is 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide is O=C(NCc1ccc(COc2ccccc2)cc1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide?
The InChIKey is ILCQJVFENBSFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O4S/c32-28(29-18-20-10-12-21(13-11-20)19-35-24-6-2-1-3-7-24)22-14-16-23(17-15-22)30-27-25-8-4-5-9-26(25)36(33,34)31-27/h1-17H,18-19H2,(H,29,32)(H,30,31).
What are the key properties of 4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide?
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide has a molecular weight of 497.58 g/mol, XLogP of 4.76, 7 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-[[4-(phenoxymethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 39508957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).