N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]benzamide

C28H19F3N2O3S2 — CID 50913568

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H19F3N2O3S2/c1-38(35,36)21-12-13-22(23(16-21)17-6-4-8-19(14-17)28(29,30)31)26(34)32-20-9-5-7-18(15-20)27-33-24-10-2-3-11-25(24)37-27/h2-16H,1H3,(H,32,34)
InChIKeyZHMXVCPOOQPYRX-UHFFFAOYSA-N
MW552.60 g/mol
LogP7.30
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]benzamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 50913568) has the molecular formula C28H19F3N2O3S2 and a molecular weight of 552.60 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID50913568
Molecular FormulaC28H19F3N2O3S2
Molecular Weight552.60 g/mol
Exact Mass552.08
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C28H19F3N2O3S2/c1-38(35,36)21-12-13-22(23(16-21)17-6-4-8-19(14-17)28(29,30)31)26(34)32-20-9-5-7-18(15-20)27-33-24-10-2-3-11-25(24)37-27/h2-16H,1H3,(H,32,34)
InChIKeyZHMXVCPOOQPYRX-UHFFFAOYSA-N
XLogP7.30
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide
CID 2303166
N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-(ethylsulfamoyl)-2-methylbenzamide
CID 35613501
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46381159
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 5067994
N-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]-2,5-bis(trifluoromethyl)benzamide
CID 59679979
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 34313277
N-[3-(1-benzothiophen-2-yl)phenyl]-2-chloro-4-methylsulfonylbenzamide
CID 142392205
4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 5008940
3-[[2-[3-(trifluoromethyl)phenyl]benzoyl]amino]benzoic acid
CID 151250225
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpropanamide
CID 16799530
4-(benzenesulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]butanamide
CID 18585740
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 46527381

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]benzamide (CID 50913568) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]benzamide is CS(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)c(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ZHMXVCPOOQPYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N2O3S2/c1-38(35,36)21-12-13-22(23(16-21)17-6-4-8-19(14-17)28(29,30)31)26(34)32-20-9-5-7-18(15-20)27-33-24-10-2-3-11-25(24)37-27/h2-16H,1H3,(H,32,34).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]benzamide?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 552.60 g/mol, XLogP of 7.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 50913568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).