2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide

C27H26ClF3N2O4S — CID 43893215

IUPAC2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCc1ccc2c(c1)C(NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)CC(C)(C)O2
InChIInChI=1S/C27H26ClF3N2O4S/c1-17-9-12-24-20(13-17)23(15-26(2,3)37-24)32-25(34)16-33(38(35,36)19-7-5-4-6-8-19)18-10-11-22(28)21(14-18)27(29,30)31/h4-14,23H,15-16H2,1-3H3,(H,32,34)
InChIKeyROTQVXHUSZEEJP-UHFFFAOYSA-N
MW567.03 g/mol
LogP6.28
Rot. Bonds6

About 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide

2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide (PubChem CID 43893215) has the molecular formula C27H26ClF3N2O4S and a molecular weight of 567.03 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
PubChem CID43893215
Molecular FormulaC27H26ClF3N2O4S
Molecular Weight567.03 g/mol
Exact Mass566.13
IUPAC Name2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCc1ccc2c(c1)C(NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)CC(C)(C)O2
InChIInChI=1S/C27H26ClF3N2O4S/c1-17-9-12-24-20(13-17)23(15-26(2,3)37-24)32-25(34)16-33(38(35,36)19-7-5-4-6-8-19)18-10-11-22(28)21(14-18)27(29,30)31/h4-14,23H,15-16H2,1-3H3,(H,32,34)
InChIKeyROTQVXHUSZEEJP-UHFFFAOYSA-N
XLogP6.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.03
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43893218
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43893418
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43894014
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43892441
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43893138
2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43893936
2-[N-(benzenesulfonyl)-2-chloroanilino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43892200
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133162780
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43893109
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43892737
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43892477
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43899067

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide (CID 43893215) is 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide is Cc1ccc2c(c1)C(NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)CC(C)(C)O2.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide?
The InChIKey is ROTQVXHUSZEEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N2O4S/c1-17-9-12-24-20(13-17)23(15-26(2,3)37-24)32-25(34)16-33(38(35,36)19-7-5-4-6-8-19)18-10-11-22(28)21(14-18)27(29,30)31/h4-14,23H,15-16H2,1-3H3,(H,32,34).
What are the key properties of 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide?
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide has a molecular weight of 567.03 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide is sourced from PubChem (CID 43893215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).