N-[4-(diethylsulfamoyl)phenyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide

C31H34N2O8S — CID 46303465

IUPACN-[4-(diethylsulfamoyl)phenyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide
SMILESCCC(Oc1c(-c2ccc(OC)c(OC)c2)oc2ccccc2c1=O)C(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1
InChIInChI=1S/C31H34N2O8S/c1-6-24(31(35)32-21-14-16-22(17-15-21)42(36,37)33(7-2)8-3)40-30-28(34)23-11-9-10-12-25(23)41-29(30)20-13-18-26(38-4)27(19-20)39-5/h9-19,24H,6-8H2,1-5H3,(H,32,35)
InChIKeyJTGOEZNMDNRKHE-UHFFFAOYSA-N
MW594.69 g/mol
LogP5.30
Rot. Bonds12

About N-[4-(diethylsulfamoyl)phenyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide

N-[4-(diethylsulfamoyl)phenyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide (PubChem CID 46303465) has the molecular formula C31H34N2O8S and a molecular weight of 594.69 g/mol. Its IUPAC name is N-[4-(diethylsulfamoyl)phenyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide.

Molecular Properties

Compound NameN-[4-(diethylsulfamoyl)phenyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide
PubChem CID46303465
Molecular FormulaC31H34N2O8S
Molecular Weight594.69 g/mol
Exact Mass594.20
IUPAC NameN-[4-(diethylsulfamoyl)phenyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide
SMILESCCC(Oc1c(-c2ccc(OC)c(OC)c2)oc2ccccc2c1=O)C(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1
InChIInChI=1S/C31H34N2O8S/c1-6-24(31(35)32-21-14-16-22(17-15-21)42(36,37)33(7-2)8-3)40-30-28(34)23-11-9-10-12-25(23)41-29(30)20-13-18-26(38-4)27(19-20)39-5/h9-19,24H,6-8H2,1-5H3,(H,32,35)
InChIKeyJTGOEZNMDNRKHE-UHFFFAOYSA-N
XLogP5.30
TPSA124.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-butylphenyl)-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide
CID 46303446
2-(4-oxo-2-phenylchromen-3-yl)oxy-N-phenylbutanamide
CID 46302984
2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-N-(3-methylphenyl)butanamide
CID 46303370
N-(3-chloro-4-methylphenyl)-2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxybutanamide
CID 46303374
(2R)-N-[4-(diethylsulfamoyl)phenyl]-2-(4-methoxyphenoxy)butanamide
CID 26074925
2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(4-phenoxyphenyl)butanamide
CID 46303153
N-[4-(diethylsulfamoyl)phenyl]-2-(2-fluorophenoxy)butanamide
CID 78843000
N-(3,4-dimethylphenyl)-2-[2-(furan-2-yl)-4-oxochromen-3-yl]oxybutanamide
CID 46303519
2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(3-chlorophenyl)butanamide
CID 46303143
2-(3-chlorophenoxy)-N-[4-(diethylsulfamoyl)phenyl]butanamide
CID 17106640
(2S)-N-[4-(diethylsulfamoyl)phenyl]-2-(2,5-dimethylphenoxy)butanamide
CID 94012461
N-[4-(diethylsulfamoyl)phenyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 43875866

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylsulfamoyl)phenyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide?
The IUPAC name of N-[4-(diethylsulfamoyl)phenyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide (CID 46303465) is N-[4-(diethylsulfamoyl)phenyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide.
What is the SMILES notation for N-[4-(diethylsulfamoyl)phenyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide?
The canonical SMILES for N-[4-(diethylsulfamoyl)phenyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide is CCC(Oc1c(-c2ccc(OC)c(OC)c2)oc2ccccc2c1=O)C(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1.
What is the InChIKey of N-[4-(diethylsulfamoyl)phenyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide?
The InChIKey is JTGOEZNMDNRKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O8S/c1-6-24(31(35)32-21-14-16-22(17-15-21)42(36,37)33(7-2)8-3)40-30-28(34)23-11-9-10-12-25(23)41-29(30)20-13-18-26(38-4)27(19-20)39-5/h9-19,24H,6-8H2,1-5H3,(H,32,35).
What are the key properties of N-[4-(diethylsulfamoyl)phenyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide?
N-[4-(diethylsulfamoyl)phenyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide has a molecular weight of 594.69 g/mol, XLogP of 5.30, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylsulfamoyl)phenyl]-2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxybutanamide is sourced from PubChem (CID 46303465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).