2-[(4-chlorophenyl)methoxy]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide

C22H17ClN2O4S2 — CID 2120385

IUPAC2-[(4-chlorophenyl)methoxy]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3OCc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C22H17ClN2O4S2/c1-31(27,28)16-10-11-18-20(12-16)30-22(24-18)25-21(26)17-4-2-3-5-19(17)29-13-14-6-8-15(23)9-7-14/h2-12H,13H2,1H3,(H,24,25,26)
InChIKeyUQYSGSOQQQMMSR-UHFFFAOYSA-N
MW472.98 g/mol
LogP5.18
Rot. Bonds6

About 2-[(4-chlorophenyl)methoxy]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide

2-[(4-chlorophenyl)methoxy]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 2120385) has the molecular formula C22H17ClN2O4S2 and a molecular weight of 472.98 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methoxy]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methoxy]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID2120385
Molecular FormulaC22H17ClN2O4S2
Molecular Weight472.98 g/mol
Exact Mass472.03
IUPAC Name2-[(4-chlorophenyl)methoxy]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3OCc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C22H17ClN2O4S2/c1-31(27,28)16-10-11-18-20(12-16)30-22(24-18)25-21(26)17-4-2-3-5-19(17)29-13-14-6-8-15(23)9-7-14/h2-12H,13H2,1H3,(H,24,25,26)
InChIKeyUQYSGSOQQQMMSR-UHFFFAOYSA-N
XLogP5.18
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-chlorophenyl)methoxy]-N-(3-methylsulfonylphenyl)benzamide
CID 9071253
2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid
CID 2255145
3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(phenoxymethyl)benzene-1,3-dicarboxamide
CID 142785249
2-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methylsulfonylbenzamide
CID 8883217
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-methoxybenzamide
CID 3660140
1-N,2-N-bis(6-chloro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 4651435
N'-[2-(1,3-benzothiazol-2-ylamino)acetyl]-2-[(4-chlorophenyl)methoxy]benzohydrazide
CID 16580026
2,5-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 18196513
2-[(4-chlorophenyl)methoxy]-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 55433083
2,3,4,5-tetrafluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 8013057
N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methoxybenzamide
CID 5108895
2-iodo-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 57422705

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methoxy]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 2-[(4-chlorophenyl)methoxy]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide (CID 2120385) is 2-[(4-chlorophenyl)methoxy]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methoxy]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 2-[(4-chlorophenyl)methoxy]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide is CS(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3OCc3ccc(Cl)cc3)sc2c1.
What is the InChIKey of 2-[(4-chlorophenyl)methoxy]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is UQYSGSOQQQMMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O4S2/c1-31(27,28)16-10-11-18-20(12-16)30-22(24-18)25-21(26)17-4-2-3-5-19(17)29-13-14-6-8-15(23)9-7-14/h2-12H,13H2,1H3,(H,24,25,26).
What are the key properties of 2-[(4-chlorophenyl)methoxy]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
2-[(4-chlorophenyl)methoxy]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 472.98 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methoxy]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 2120385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).