2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide

C23H26ClF3N2O4S — CID 133162780

IUPAC2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCCC1(CC)CC(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C23H26ClF3N2O4S/c1-4-22(5-2)13-19(16-8-6-7-9-20(16)33-22)28-21(30)14-29(34(3,31)32)15-10-11-18(24)17(12-15)23(25,26)27/h6-12,19H,4-5,13-14H2,1-3H3,(H,28,30)
InChIKeyYKAASGRIALQHHP-UHFFFAOYSA-N
MW518.99 g/mol
LogP5.32
Rot. Bonds7

About 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide

2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide (PubChem CID 133162780) has the molecular formula C23H26ClF3N2O4S and a molecular weight of 518.99 g/mol. Its IUPAC name is 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
PubChem CID133162780
Molecular FormulaC23H26ClF3N2O4S
Molecular Weight518.99 g/mol
Exact Mass518.13
IUPAC Name2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCCC1(CC)CC(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C23H26ClF3N2O4S/c1-4-22(5-2)13-19(16-8-6-7-9-20(16)33-22)28-21(30)14-29(34(3,31)32)15-10-11-18(24)17(12-15)23(25,26)27/h6-12,19H,4-5,13-14H2,1-3H3,(H,28,30)
InChIKeyYKAASGRIALQHHP-UHFFFAOYSA-N
XLogP5.32
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.99
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 133202258
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetamide
CID 100759434
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 133161552
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 133164016
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133235513
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43893215
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30245869
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)anilino]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]acetamide
CID 100703847
2-[N-(benzenesulfonyl)anilino]-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]acetamide
CID 100703833
N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 100768986
2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133187255

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide?
The IUPAC name of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide (CID 133162780) is 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide.
What is the SMILES notation for 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide?
The canonical SMILES for 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide is CCC1(CC)CC(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c2ccccc2O1.
What is the InChIKey of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide?
The InChIKey is YKAASGRIALQHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N2O4S/c1-4-22(5-2)13-19(16-8-6-7-9-20(16)33-22)28-21(30)14-29(34(3,31)32)15-10-11-18(24)17(12-15)23(25,26)27/h6-12,19H,4-5,13-14H2,1-3H3,(H,28,30).
What are the key properties of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide?
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide has a molecular weight of 518.99 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide is sourced from PubChem (CID 133162780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).