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

C26H22ClF3N2O3S — CID 21434118

IUPAC3-tert-butyl-N-[4-(4-chlorophenyl)sulfinyl-2-(trifluoromethyl)phenyl]-5-cyano-2-hydroxy-6-methylbenzamide
SMILESCc1c(C#N)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)c2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C26H22ClF3N2O3S/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)
InChIKeySMDXDDNXGWJIQA-UHFFFAOYSA-N
MW534.99 g/mol
LogP6.96
Rot. Bonds4

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

3-tert-butyl-N-[4-(4-chlorophenyl)sulfinyl-2-(trifluoromethyl)phenyl]-5-cyano-2-hydroxy-6-methylbenzamide (PubChem CID 21434118) has the molecular formula C26H22ClF3N2O3S and a molecular weight of 534.99 g/mol. Its IUPAC name is 3-tert-butyl-N-[4-(4-chlorophenyl)sulfinyl-2-(trifluoromethyl)phenyl]-5-cyano-2-hydroxy-6-methylbenzamide.

Molecular Properties

Compound Name3-tert-butyl-N-[4-(4-chlorophenyl)sulfinyl-2-(trifluoromethyl)phenyl]-5-cyano-2-hydroxy-6-methylbenzamide
PubChem CID21434118
Molecular FormulaC26H22ClF3N2O3S
Molecular Weight534.99 g/mol
Exact Mass534.10
IUPAC Name3-tert-butyl-N-[4-(4-chlorophenyl)sulfinyl-2-(trifluoromethyl)phenyl]-5-cyano-2-hydroxy-6-methylbenzamide
SMILESCc1c(C#N)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)c2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C26H22ClF3N2O3S/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)
InChIKeySMDXDDNXGWJIQA-UHFFFAOYSA-N
XLogP6.96
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.99
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[4-(4-chlorophenyl)sulfinyl-2-(trifluoromethyl)phenyl]-5-cyano-2-hydroxy-6-methylbenzamide?
The IUPAC name of 3-tert-butyl-N-[4-(4-chlorophenyl)sulfinyl-2-(trifluoromethyl)phenyl]-5-cyano-2-hydroxy-6-methylbenzamide (CID 21434118) is 3-tert-butyl-N-[4-(4-chlorophenyl)sulfinyl-2-(trifluoromethyl)phenyl]-5-cyano-2-hydroxy-6-methylbenzamide.
What is the SMILES notation for 3-tert-butyl-N-[4-(4-chlorophenyl)sulfinyl-2-(trifluoromethyl)phenyl]-5-cyano-2-hydroxy-6-methylbenzamide?
The canonical SMILES for 3-tert-butyl-N-[4-(4-chlorophenyl)sulfinyl-2-(trifluoromethyl)phenyl]-5-cyano-2-hydroxy-6-methylbenzamide is Cc1c(C#N)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(S(=O)c2ccc(Cl)cc2)cc1C(F)(F)F.
What is the InChIKey of 3-tert-butyl-N-[4-(4-chlorophenyl)sulfinyl-2-(trifluoromethyl)phenyl]-5-cyano-2-hydroxy-6-methylbenzamide?
The InChIKey is SMDXDDNXGWJIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N2O3S/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 3-tert-butyl-N-[4-(4-chlorophenyl)sulfinyl-2-(trifluoromethyl)phenyl]-5-cyano-2-hydroxy-6-methylbenzamide?
3-tert-butyl-N-[4-(4-chlorophenyl)sulfinyl-2-(trifluoromethyl)phenyl]-5-cyano-2-hydroxy-6-methylbenzamide has a molecular weight of 534.99 g/mol, XLogP of 6.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[4-(4-chlorophenyl)sulfinyl-2-(trifluoromethyl)phenyl]-5-cyano-2-hydroxy-6-methylbenzamide is sourced from PubChem (CID 21434118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).