N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetamide

C34H36N2O5S — CID 100659344

IUPACN-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetamide
SMILESCCC1(CC)C[C@@H](NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1
InChIInChI=1S/C34H36N2O5S/c1-4-34(5-2)23-31(30-13-9-10-14-32(30)41-34)35-33(37)24-36(42(38,39)29-21-15-25(3)16-22-29)26-17-19-28(20-18-26)40-27-11-7-6-8-12-27/h6-22,31H,4-5,23-24H2,1-3H3,(H,35,37)/t31-/m1/s1
InChIKeyXCIAMWOLKCIIMD-WJOKGBTCSA-N
MW584.74 g/mol
LogP7.18
Rot. Bonds10

About N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetamide

N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetamide (PubChem CID 100659344) has the molecular formula C34H36N2O5S and a molecular weight of 584.74 g/mol. Its IUPAC name is N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetamide.

Molecular Properties

Compound NameN-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetamide
PubChem CID100659344
Molecular FormulaC34H36N2O5S
Molecular Weight584.74 g/mol
Exact Mass584.23
IUPAC NameN-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetamide
SMILESCCC1(CC)C[C@@H](NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1
InChIInChI=1S/C34H36N2O5S/c1-4-34(5-2)23-31(30-13-9-10-14-32(30)41-34)35-33(37)24-36(42(38,39)29-21-15-25(3)16-22-29)26-17-19-28(20-18-26)40-27-11-7-6-8-12-27/h6-22,31H,4-5,23-24H2,1-3H3,(H,35,37)/t31-/m1/s1
InChIKeyXCIAMWOLKCIIMD-WJOKGBTCSA-N
XLogP7.18
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.74
LogP ≤ 57.18
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-methylsulfonyl-4-phenoxyanilino)acetamide
CID 133164016
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-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 133264465
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-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 133199606
2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133187255
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 133161552
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 100617631
2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133235503
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 133202258
2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133162981

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetamide?
The IUPAC name of N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetamide (CID 100659344) is N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetamide.
What is the SMILES notation for N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetamide?
The canonical SMILES for N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetamide is CCC1(CC)C[C@@H](NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1.
What is the InChIKey of N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetamide?
The InChIKey is XCIAMWOLKCIIMD-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H36N2O5S/c1-4-34(5-2)23-31(30-13-9-10-14-32(30)41-34)35-33(37)24-36(42(38,39)29-21-15-25(3)16-22-29)26-17-19-28(20-18-26)40-27-11-7-6-8-12-27/h6-22,31H,4-5,23-24H2,1-3H3,(H,35,37)/t31-/m1/s1.
What are the key properties of N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetamide?
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetamide has a molecular weight of 584.74 g/mol, XLogP of 7.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetamide is sourced from PubChem (CID 100659344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).