N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide

C29H33FN2O5S — CID 133199606

IUPACN-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)NC2CC(CC)(CC)Oc3ccccc32)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H33FN2O5S/c1-4-29(5-2)19-26(25-9-7-8-10-27(25)37-29)31-28(33)20-32(22-13-11-21(30)12-14-22)38(34,35)24-17-15-23(16-18-24)36-6-3/h7-18,26H,4-6,19-20H2,1-3H3,(H,31,33)
InChIKeyRMFWREHEJCHAFR-UHFFFAOYSA-N
MW540.66 g/mol
LogP5.62
Rot. Bonds10

About N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide

N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide (PubChem CID 133199606) has the molecular formula C29H33FN2O5S and a molecular weight of 540.66 g/mol. Its IUPAC name is N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide.

Molecular Properties

Compound NameN-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
PubChem CID133199606
Molecular FormulaC29H33FN2O5S
Molecular Weight540.66 g/mol
Exact Mass540.21
IUPAC NameN-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)NC2CC(CC)(CC)Oc3ccccc32)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H33FN2O5S/c1-4-29(5-2)19-26(25-9-7-8-10-27(25)37-29)31-28(33)20-32(22-13-11-21(30)12-14-22)38(34,35)24-17-15-23(16-18-24)36-6-3/h7-18,26H,4-6,19-20H2,1-3H3,(H,31,33)
InChIKeyRMFWREHEJCHAFR-UHFFFAOYSA-N
XLogP5.62
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 133264465
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 100617631
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-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetamide
CID 100659344
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
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133158348
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-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 100768986
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43894361
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43894362

Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide?
The IUPAC name of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide (CID 133199606) is N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide.
What is the SMILES notation for N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide?
The canonical SMILES for N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide is CCOc1ccc(S(=O)(=O)N(CC(=O)NC2CC(CC)(CC)Oc3ccccc32)c2ccc(F)cc2)cc1.
What is the InChIKey of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide?
The InChIKey is RMFWREHEJCHAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O5S/c1-4-29(5-2)19-26(25-9-7-8-10-27(25)37-29)31-28(33)20-32(22-13-11-21(30)12-14-22)38(34,35)24-17-15-23(16-18-24)36-6-3/h7-18,26H,4-6,19-20H2,1-3H3,(H,31,33).
What are the key properties of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide?
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide has a molecular weight of 540.66 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide is sourced from PubChem (CID 133199606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).