3-benzyl-4-hydroxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide

C22H18N2O4S2 — CID 155988764

IUPAC3-benzyl-4-hydroxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(O)c(Cc4ccccc4)c3)sc2c1
InChIInChI=1S/C22H18N2O4S2/c1-30(27,28)17-8-9-18-20(13-17)29-22(23-18)24-21(26)15-7-10-19(25)16(12-15)11-14-5-3-2-4-6-14/h2-10,12-13,25H,11H2,1H3,(H,23,24,26)
InChIKeyJNZDGGIFMRESNB-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.25
Rot. Bonds5

About 3-benzyl-4-hydroxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide

3-benzyl-4-hydroxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 155988764) has the molecular formula C22H18N2O4S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-benzyl-4-hydroxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-benzyl-4-hydroxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID155988764
Molecular FormulaC22H18N2O4S2
Molecular Weight438.53 g/mol
Exact Mass438.07
IUPAC Name3-benzyl-4-hydroxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(O)c(Cc4ccccc4)c3)sc2c1
InChIInChI=1S/C22H18N2O4S2/c1-30(27,28)17-8-9-18-20(13-17)29-22(23-18)24-21(26)15-7-10-19(25)16(12-15)11-14-5-3-2-4-6-14/h2-10,12-13,25H,11H2,1H3,(H,23,24,26)
InChIKeyJNZDGGIFMRESNB-UHFFFAOYSA-N
XLogP4.25
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid
CID 2255145
4-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 7565342
3-ethoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 2971147
4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethylamino)benzamide
CID 110162755
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-propoxybenzamide
CID 55765139
1-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-oxopyridine-4-carboxamide
CID 55573922
4-(difluoromethyl)-3-fluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 167809196
4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3591335
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiadiazole-4-carboxamide
CID 17012662
N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]-2-phenylacetamide
CID 4080204
(2R)-2-benzylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 51958104
2,3,4,5-tetrafluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 8013057

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-hydroxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-benzyl-4-hydroxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide (CID 155988764) is 3-benzyl-4-hydroxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-benzyl-4-hydroxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-benzyl-4-hydroxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide is CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(O)c(Cc4ccccc4)c3)sc2c1.
What is the InChIKey of 3-benzyl-4-hydroxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is JNZDGGIFMRESNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S2/c1-30(27,28)17-8-9-18-20(13-17)29-22(23-18)24-21(26)15-7-10-19(25)16(12-15)11-14-5-3-2-4-6-14/h2-10,12-13,25H,11H2,1H3,(H,23,24,26).
What are the key properties of 3-benzyl-4-hydroxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
3-benzyl-4-hydroxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 438.53 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-hydroxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 155988764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).