2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide

C28H29FN2O7S — CID 43898365

IUPAC2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCOc1ccc2c(c1)OC(C)(C)CC2NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C28H29FN2O7S/c1-28(2)16-23(22-10-8-20(35-3)14-25(22)38-28)30-27(32)17-31(19-6-4-18(29)5-7-19)39(33,34)21-9-11-24-26(15-21)37-13-12-36-24/h4-11,14-15,23H,12-13,16-17H2,1-3H3,(H,30,32)
InChIKeyUSDKKQYUZGKYNS-UHFFFAOYSA-N
MW556.61 g/mol
LogP4.22
Rot. Bonds7

About 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide (PubChem CID 43898365) has the molecular formula C28H29FN2O7S and a molecular weight of 556.61 g/mol. Its IUPAC name is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide.

Molecular Properties

Compound Name2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
PubChem CID43898365
Molecular FormulaC28H29FN2O7S
Molecular Weight556.61 g/mol
Exact Mass556.17
IUPAC Name2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCOc1ccc2c(c1)OC(C)(C)CC2NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C28H29FN2O7S/c1-28(2)16-23(22-10-8-20(35-3)14-25(22)38-28)30-27(32)17-31(19-6-4-18(29)5-7-19)39(33,34)21-9-11-24-26(15-21)37-13-12-36-24/h4-11,14-15,23H,12-13,16-17H2,1-3H3,(H,30,32)
InChIKeyUSDKKQYUZGKYNS-UHFFFAOYSA-N
XLogP4.22
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.61
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43899156
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43899188
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43898180
N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 43897063
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43892477
2-(4-tert-butyl-N-methylsulfonylanilino)-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43899296
2-(4-ethoxy-N-methylsulfonylanilino)-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43895641
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43893085
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43894056
2-[N-(dimethylsulfamoyl)anilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132674188
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43893218
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43897087

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide?
The IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide (CID 43898365) is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide.
What is the SMILES notation for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide?
The canonical SMILES for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide is COc1ccc2c(c1)OC(C)(C)CC2NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide?
The InChIKey is USDKKQYUZGKYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O7S/c1-28(2)16-23(22-10-8-20(35-3)14-25(22)38-28)30-27(32)17-31(19-6-4-18(29)5-7-19)39(33,34)21-9-11-24-26(15-21)37-13-12-36-24/h4-11,14-15,23H,12-13,16-17H2,1-3H3,(H,30,32).
What are the key properties of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide?
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide has a molecular weight of 556.61 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide is sourced from PubChem (CID 43898365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).