N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide

C27H27F3N2O4S — CID 43894394

IUPACN-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NC2CC(C)(C)Oc3ccccc32)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H27F3N2O4S/c1-18-11-13-21(14-12-18)37(34,35)32(20-8-6-7-19(15-20)27(28,29)30)17-25(33)31-23-16-26(2,3)36-24-10-5-4-9-22(23)24/h4-15,23H,16-17H2,1-3H3,(H,31,33)
InChIKeyAZJGTFHEXDABMY-UHFFFAOYSA-N
MW532.58 g/mol
LogP5.63
Rot. Bonds6

About N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide

N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide (PubChem CID 43894394) has the molecular formula C27H27F3N2O4S and a molecular weight of 532.58 g/mol. Its IUPAC name is N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
PubChem CID43894394
Molecular FormulaC27H27F3N2O4S
Molecular Weight532.58 g/mol
Exact Mass532.16
IUPAC NameN-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NC2CC(C)(C)Oc3ccccc32)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H27F3N2O4S/c1-18-11-13-21(14-12-18)37(34,35)32(20-8-6-7-19(15-20)27(28,29)30)17-25(33)31-23-16-26(2,3)36-24-10-5-4-9-22(23)24/h4-15,23H,16-17H2,1-3H3,(H,31,33)
InChIKeyAZJGTFHEXDABMY-UHFFFAOYSA-N
XLogP5.63
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.58
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide (CID 43894394) is N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NC2CC(C)(C)Oc3ccccc32)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
The InChIKey is AZJGTFHEXDABMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O4S/c1-18-11-13-21(14-12-18)37(34,35)32(20-8-6-7-19(15-20)27(28,29)30)17-25(33)31-23-16-26(2,3)36-24-10-5-4-9-22(23)24/h4-15,23H,16-17H2,1-3H3,(H,31,33).
What are the key properties of N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide has a molecular weight of 532.58 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 43894394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).