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

C31H38N2O7S — CID 100617631

IUPACN-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)N[C@@H]2CC(CC)(CC)Oc3ccccc32)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C31H38N2O7S/c1-6-31(7-2)20-26(25-11-9-10-12-27(25)40-31)32-30(34)21-33(22-13-15-23(16-14-22)39-8-3)41(35,36)24-17-18-28(37-4)29(19-24)38-5/h9-19,26H,6-8,20-21H2,1-5H3,(H,32,34)/t26-/m1/s1
InChIKeyKNLNPHXZKGUVIY-AREMUKBSSA-N
MW582.72 g/mol
LogP5.50
Rot. Bonds12

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

N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide (PubChem CID 100617631) has the molecular formula C31H38N2O7S and a molecular weight of 582.72 g/mol. Its IUPAC name is N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide.

Molecular Properties

Compound NameN-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
PubChem CID100617631
Molecular FormulaC31H38N2O7S
Molecular Weight582.72 g/mol
Exact Mass582.24
IUPAC NameN-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)N[C@@H]2CC(CC)(CC)Oc3ccccc32)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C31H38N2O7S/c1-6-31(7-2)20-26(25-11-9-10-12-27(25)40-31)32-30(34)21-33(22-13-15-23(16-14-22)39-8-3)41(35,36)24-17-18-28(37-4)29(19-24)38-5/h9-19,26H,6-8,20-21H2,1-5H3,(H,32,34)/t26-/m1/s1
InChIKeyKNLNPHXZKGUVIY-AREMUKBSSA-N
XLogP5.50
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.72
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 133199606
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 133161552
N-cyclopentyl-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 2927933
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)-3,4-dimethoxyanilino]-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43892687
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-methylsulfonyl-4-phenoxyanilino)acetamide
CID 133164016
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43898180
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43898224

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide?
The IUPAC name of N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide (CID 100617631) is N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide.
What is the SMILES notation for N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide?
The canonical SMILES for N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide is CCOc1ccc(N(CC(=O)N[C@@H]2CC(CC)(CC)Oc3ccccc32)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide?
The InChIKey is KNLNPHXZKGUVIY-AREMUKBSSA-N. The full InChI is InChI=1S/C31H38N2O7S/c1-6-31(7-2)20-26(25-11-9-10-12-27(25)40-31)32-30(34)21-33(22-13-15-23(16-14-22)39-8-3)41(35,36)24-17-18-28(37-4)29(19-24)38-5/h9-19,26H,6-8,20-21H2,1-5H3,(H,32,34)/t26-/m1/s1.
What are the key properties of N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide?
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide has a molecular weight of 582.72 g/mol, XLogP of 5.50, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide is sourced from PubChem (CID 100617631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).