N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-fluoro-N-methylsulfonylanilino)acetamide

C22H27FN2O4S — CID 133202258

IUPACN-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-fluoro-N-methylsulfonylanilino)acetamide
SMILESCCC1(CC)CC(NC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C22H27FN2O4S/c1-4-22(5-2)14-19(18-8-6-7-9-20(18)29-22)24-21(26)15-25(30(3,27)28)17-12-10-16(23)11-13-17/h6-13,19H,4-5,14-15H2,1-3H3,(H,24,26)
InChIKeyCGWHQVMJSXAFQR-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.79
Rot. Bonds7

About N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-fluoro-N-methylsulfonylanilino)acetamide

N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-fluoro-N-methylsulfonylanilino)acetamide (PubChem CID 133202258) has the molecular formula C22H27FN2O4S and a molecular weight of 434.53 g/mol. Its IUPAC name is N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-fluoro-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-fluoro-N-methylsulfonylanilino)acetamide
PubChem CID133202258
Molecular FormulaC22H27FN2O4S
Molecular Weight434.53 g/mol
Exact Mass434.17
IUPAC NameN-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-fluoro-N-methylsulfonylanilino)acetamide
SMILESCCC1(CC)CC(NC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C22H27FN2O4S/c1-4-22(5-2)14-19(18-8-6-7-9-20(18)29-22)24-21(26)15-25(30(3,27)28)17-12-10-16(23)11-13-17/h6-13,19H,4-5,14-15H2,1-3H3,(H,24,26)
InChIKeyCGWHQVMJSXAFQR-UHFFFAOYSA-N
XLogP3.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 100768986
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 133264465
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
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-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 133199606
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133162780
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-ethyl-N-methylsulfonylanilino)butanamide
CID 125060067
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133158348
N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 30242407

Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-fluoro-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-fluoro-N-methylsulfonylanilino)acetamide (CID 133202258) is N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-fluoro-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-fluoro-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-fluoro-N-methylsulfonylanilino)acetamide is CCC1(CC)CC(NC(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)c2ccccc2O1.
What is the InChIKey of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-fluoro-N-methylsulfonylanilino)acetamide?
The InChIKey is CGWHQVMJSXAFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4S/c1-4-22(5-2)14-19(18-8-6-7-9-20(18)29-22)24-21(26)15-25(30(3,27)28)17-12-10-16(23)11-13-17/h6-13,19H,4-5,14-15H2,1-3H3,(H,24,26).
What are the key properties of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-fluoro-N-methylsulfonylanilino)acetamide?
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-fluoro-N-methylsulfonylanilino)acetamide has a molecular weight of 434.53 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-fluoro-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 133202258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).