2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(1,3-benzothiazol-2-yl)acetamide

C22H19N3O4S2 — CID 2421432

IUPAC2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(1,3-benzothiazol-2-yl)acetamide
SMILESCN(c1ccc(OCC(=O)Nc2nc3ccccc3s2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H19N3O4S2/c1-25(31(27,28)18-7-3-2-4-8-18)16-11-13-17(14-12-16)29-15-21(26)24-22-23-19-9-5-6-10-20(19)30-22/h2-14H,15H2,1H3,(H,23,24,26)
InChIKeyKTSIKAWLVZSOAW-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.14
Rot. Bonds7

About 2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(1,3-benzothiazol-2-yl)acetamide

2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(1,3-benzothiazol-2-yl)acetamide (PubChem CID 2421432) has the molecular formula C22H19N3O4S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(1,3-benzothiazol-2-yl)acetamide
PubChem CID2421432
Molecular FormulaC22H19N3O4S2
Molecular Weight453.55 g/mol
Exact Mass453.08
IUPAC Name2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(1,3-benzothiazol-2-yl)acetamide
SMILESCN(c1ccc(OCC(=O)Nc2nc3ccccc3s2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H19N3O4S2/c1-25(31(27,28)18-7-3-2-4-8-18)16-11-13-17(14-12-16)29-15-21(26)24-22-23-19-9-5-6-10-20(19)30-22/h2-14H,15H2,1H3,(H,23,24,26)
InChIKeyKTSIKAWLVZSOAW-UHFFFAOYSA-N
XLogP4.14
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(1,3-benzothiazol-2-yl)acetamide (CID 2421432) is 2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(1,3-benzothiazol-2-yl)acetamide is CN(c1ccc(OCC(=O)Nc2nc3ccccc3s2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(1,3-benzothiazol-2-yl)acetamide?
The InChIKey is KTSIKAWLVZSOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S2/c1-25(31(27,28)18-7-3-2-4-8-18)16-11-13-17(14-12-16)29-15-21(26)24-22-23-19-9-5-6-10-20(19)30-22/h2-14H,15H2,1H3,(H,23,24,26).
What are the key properties of 2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(1,3-benzothiazol-2-yl)acetamide?
2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(1,3-benzothiazol-2-yl)acetamide has a molecular weight of 453.55 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[benzenesulfonyl(methyl)amino]phenoxy]-N-(1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 2421432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).