N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)acetamide

C19H20N2O4S2 — CID 1075302

IUPACN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)acetamide
SMILESCC(C)c1ccc(OCC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1
InChIInChI=1S/C19H20N2O4S2/c1-12(2)13-4-6-14(7-5-13)25-11-18(22)21-19-20-16-9-8-15(27(3,23)24)10-17(16)26-19/h4-10,12H,11H2,1-3H3,(H,20,21,22)
InChIKeyKDFIXSGRAAHBTQ-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.84
Rot. Bonds6

About N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)acetamide

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)acetamide (PubChem CID 1075302) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)acetamide
PubChem CID1075302
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)acetamide
SMILESCC(C)c1ccc(OCC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1
InChIInChI=1S/C19H20N2O4S2/c1-12(2)13-4-6-14(7-5-13)25-11-18(22)21-19-20-16-9-8-15(27(3,23)24)10-17(16)26-19/h4-10,12H,11H2,1-3H3,(H,20,21,22)
InChIKeyKDFIXSGRAAHBTQ-UHFFFAOYSA-N
XLogP3.84
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-propylphenoxy)acetamide
CID 1190284
2-(3-chlorophenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 19174332
2-(5-methyl-2-propan-2-ylphenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 1075300
2-(4-bromo-2-propan-2-ylphenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 19202324
N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)acetamide
CID 53269183
N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide
CID 3551279
N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 4168126
N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-2-(4-ethylphenoxy)acetamide
CID 53269191
(3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 1164537
2-(4-chlorophenoxy)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide
CID 108765199
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(3-methylbutoxy)phenoxy]acetamide
CID 4732911
4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3591335

Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)acetamide (CID 1075302) is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)acetamide is CC(C)c1ccc(OCC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1.
What is the InChIKey of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)acetamide?
The InChIKey is KDFIXSGRAAHBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-12(2)13-4-6-14(7-5-13)25-11-18(22)21-19-20-16-9-8-15(27(3,23)24)10-17(16)26-19/h4-10,12H,11H2,1-3H3,(H,20,21,22).
What are the key properties of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)acetamide?
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)acetamide has a molecular weight of 404.51 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 1075302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).