N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide

C22H19N3O4S2 — CID 20931027

IUPACN-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)c1
InChIInChI=1S/C22H19N3O4S2/c1-15-6-5-7-17(12-15)29-14-21(26)23-16-10-11-19-20(13-16)30-22(24-19)25-31(27,28)18-8-3-2-4-9-18/h2-13H,14H2,1H3,(H,23,26)(H,24,25)
InChIKeyNYGXRZZAMLWYGD-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.42
Rot. Bonds7

About N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide

N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide (PubChem CID 20931027) has the molecular formula C22H19N3O4S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide
PubChem CID20931027
Molecular FormulaC22H19N3O4S2
Molecular Weight453.55 g/mol
Exact Mass453.08
IUPAC NameN-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)c1
InChIInChI=1S/C22H19N3O4S2/c1-15-6-5-7-17(12-15)29-14-21(26)23-16-10-11-19-20(13-16)30-22(24-19)25-31(27,28)18-8-3-2-4-9-18/h2-13H,14H2,1H3,(H,23,26)(H,24,25)
InChIKeyNYGXRZZAMLWYGD-UHFFFAOYSA-N
XLogP4.42
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-4-methylbenzamide
CID 46291240
1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382480
2-(3-methylphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 2135518
N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide
CID 20930931
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)acetamide
CID 43952170
2-(3-acetamidophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 18870050
1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-chloro-4-methylphenyl)urea
CID 46382550
2-(3-acetylphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 2701448
1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-methylsulfanylphenyl)urea
CID 46382534
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-(3-methylphenoxy)acetamide
CID 94783611
1-(3-methoxyphenyl)-3-[2-(naphthalen-2-ylsulfonylamino)-1,3-benzothiazol-6-yl]urea
CID 162395384
2-(3-chlorophenoxy)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 9473411

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide?
The IUPAC name of N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide (CID 20931027) is N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide.
What is the SMILES notation for N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide?
The canonical SMILES for N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide is Cc1cccc(OCC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)c1.
What is the InChIKey of N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide?
The InChIKey is NYGXRZZAMLWYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S2/c1-15-6-5-7-17(12-15)29-14-21(26)23-16-10-11-19-20(13-16)30-22(24-19)25-31(27,28)18-8-3-2-4-9-18/h2-13H,14H2,1H3,(H,23,26)(H,24,25).
What are the key properties of N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide?
N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide has a molecular weight of 453.55 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 20931027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).