2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide

C28H31FN2O7S — CID 43898180

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCOc1ccc2c(c1)C(NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1)CC(C)(C)O2
InChIInChI=1S/C28H31FN2O7S/c1-28(2)16-23(22-14-20(35-3)10-12-24(22)38-28)30-27(32)17-31(19-8-6-18(29)7-9-19)39(33,34)21-11-13-25(36-4)26(15-21)37-5/h6-15,23H,16-17H2,1-5H3,(H,30,32)
InChIKeyPNHDOUJZBQRSSU-UHFFFAOYSA-N
MW558.63 g/mol
LogP4.47
Rot. Bonds9

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide (PubChem CID 43898180) has the molecular formula C28H31FN2O7S and a molecular weight of 558.63 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
PubChem CID43898180
Molecular FormulaC28H31FN2O7S
Molecular Weight558.63 g/mol
Exact Mass558.18
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCOc1ccc2c(c1)C(NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1)CC(C)(C)O2
InChIInChI=1S/C28H31FN2O7S/c1-28(2)16-23(22-14-20(35-3)10-12-24(22)38-28)30-27(32)17-31(19-8-6-18(29)7-9-19)39(33,34)21-11-13-25(36-4)26(15-21)37-5/h6-15,23H,16-17H2,1-5H3,(H,30,32)
InChIKeyPNHDOUJZBQRSSU-UHFFFAOYSA-N
XLogP4.47
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.63
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43895735
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
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43898224
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43894056
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43892687
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43894485
N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 43897063
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43897087
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 100617631
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43894361
N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
CID 100759651
N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
CID 133184569

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide (CID 43898180) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide is COc1ccc2c(c1)C(NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1)CC(C)(C)O2.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide?
The InChIKey is PNHDOUJZBQRSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O7S/c1-28(2)16-23(22-14-20(35-3)10-12-24(22)38-28)30-27(32)17-31(19-8-6-18(29)7-9-19)39(33,34)21-11-13-25(36-4)26(15-21)37-5/h6-15,23H,16-17H2,1-5H3,(H,30,32).
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide has a molecular weight of 558.63 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide is sourced from PubChem (CID 43898180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).