N-[4-(4-bromophenyl)sulfinyl-2-(trifluoromethyl)phenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide

C26H22BrF3N2O3S — CID 21434136

IUPACN-[4-(4-bromophenyl)sulfinyl-2-(trifluoromethyl)phenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide
SMILESCc1c(C#N)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)c2ccc(Br)cc2)cc1C(F)(F)F
InChIInChI=1S/C26H22BrF3N2O3S/c1-14-15(13-31)11-20(25(2,3)4)23(33)22(14)24(34)32-21-10-9-18(12-19(21)26(28,29)30)36(35)17-7-5-16(27)6-8-17/h5-12,33H,1-4H3,(H,32,34)
InChIKeyYOVQDSWIHAVRES-UHFFFAOYSA-N
MW579.44 g/mol
LogP7.07
Rot. Bonds4

About N-[4-(4-bromophenyl)sulfinyl-2-(trifluoromethyl)phenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide

N-[4-(4-bromophenyl)sulfinyl-2-(trifluoromethyl)phenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide (PubChem CID 21434136) has the molecular formula C26H22BrF3N2O3S and a molecular weight of 579.44 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)sulfinyl-2-(trifluoromethyl)phenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)sulfinyl-2-(trifluoromethyl)phenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide
PubChem CID21434136
Molecular FormulaC26H22BrF3N2O3S
Molecular Weight579.44 g/mol
Exact Mass578.05
IUPAC NameN-[4-(4-bromophenyl)sulfinyl-2-(trifluoromethyl)phenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide
SMILESCc1c(C#N)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)c2ccc(Br)cc2)cc1C(F)(F)F
InChIInChI=1S/C26H22BrF3N2O3S/c1-14-15(13-31)11-20(25(2,3)4)23(33)22(14)24(34)32-21-10-9-18(12-19(21)26(28,29)30)36(35)17-7-5-16(27)6-8-17/h5-12,33H,1-4H3,(H,32,34)
InChIKeyYOVQDSWIHAVRES-UHFFFAOYSA-N
XLogP7.07
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.44
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)sulfinyl-2-(trifluoromethyl)phenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide?
The IUPAC name of N-[4-(4-bromophenyl)sulfinyl-2-(trifluoromethyl)phenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide (CID 21434136) is N-[4-(4-bromophenyl)sulfinyl-2-(trifluoromethyl)phenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide.
What is the SMILES notation for N-[4-(4-bromophenyl)sulfinyl-2-(trifluoromethyl)phenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide?
The canonical SMILES for N-[4-(4-bromophenyl)sulfinyl-2-(trifluoromethyl)phenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide is Cc1c(C#N)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)c2ccc(Br)cc2)cc1C(F)(F)F.
What is the InChIKey of N-[4-(4-bromophenyl)sulfinyl-2-(trifluoromethyl)phenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide?
The InChIKey is YOVQDSWIHAVRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrF3N2O3S/c1-14-15(13-31)11-20(25(2,3)4)23(33)22(14)24(34)32-21-10-9-18(12-19(21)26(28,29)30)36(35)17-7-5-16(27)6-8-17/h5-12,33H,1-4H3,(H,32,34).
What are the key properties of N-[4-(4-bromophenyl)sulfinyl-2-(trifluoromethyl)phenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide?
N-[4-(4-bromophenyl)sulfinyl-2-(trifluoromethyl)phenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide has a molecular weight of 579.44 g/mol, XLogP of 7.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)sulfinyl-2-(trifluoromethyl)phenyl]-3-tert-butyl-5-cyano-2-hydroxy-6-methylbenzamide is sourced from PubChem (CID 21434136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).