2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[4-(dimethylsulfamoyl)phenyl]acetamide

C31H34N2O6S — CID 20999595

IUPAC2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[4-(dimethylsulfamoyl)phenyl]acetamide
SMILESCc1cc2oc(-c3ccc(C(C)(C)C)cc3)c(OCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)c(=O)c2cc1C
InChIInChI=1S/C31H34N2O6S/c1-19-16-25-26(17-20(19)2)39-29(21-8-10-22(11-9-21)31(3,4)5)30(28(25)35)38-18-27(34)32-23-12-14-24(15-13-23)40(36,37)33(6)7/h8-17H,18H2,1-7H3,(H,32,34)
InChIKeyGLQFKBLSLNZLQG-UHFFFAOYSA-N
MW562.69 g/mol
LogP5.64
Rot. Bonds7

About 2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[4-(dimethylsulfamoyl)phenyl]acetamide

2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[4-(dimethylsulfamoyl)phenyl]acetamide (PubChem CID 20999595) has the molecular formula C31H34N2O6S and a molecular weight of 562.69 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[4-(dimethylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[4-(dimethylsulfamoyl)phenyl]acetamide
PubChem CID20999595
Molecular FormulaC31H34N2O6S
Molecular Weight562.69 g/mol
Exact Mass562.21
IUPAC Name2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[4-(dimethylsulfamoyl)phenyl]acetamide
SMILESCc1cc2oc(-c3ccc(C(C)(C)C)cc3)c(OCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)c(=O)c2cc1C
InChIInChI=1S/C31H34N2O6S/c1-19-16-25-26(17-20(19)2)39-29(21-8-10-22(11-9-21)31(3,4)5)30(28(25)35)38-18-27(34)32-23-12-14-24(15-13-23)40(36,37)33(6)7/h8-17H,18H2,1-7H3,(H,32,34)
InChIKeyGLQFKBLSLNZLQG-UHFFFAOYSA-N
XLogP5.64
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.69
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetate
CID 7732418
2-[2-(4-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-(4-fluorophenyl)acetamide
CID 20999730
N-(3,5-dichlorophenyl)-2-[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide
CID 20999510
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[2-(4-methoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetamide
CID 20999810
2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 20999908
2-[6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 21001390
2-(4-tert-butylphenyl)-6,7-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-4-one
CID 20999579
2-(6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl)oxy-N-(4-fluorophenyl)acetamide
CID 21000983
ethyl 4-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]benzoate
CID 21001065
2-[2-(3,4-dimethoxyphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[3-(trifluoromethyl)phenyl]acetamide
CID 20999901
ethyl 4-[[2-[6-chloro-2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxyacetyl]amino]benzoate
CID 21001206
2-[2-(4-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-(2-fluorophenyl)acetamide
CID 20999729

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[4-(dimethylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[4-(dimethylsulfamoyl)phenyl]acetamide (CID 20999595) is 2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[4-(dimethylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[4-(dimethylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[4-(dimethylsulfamoyl)phenyl]acetamide is Cc1cc2oc(-c3ccc(C(C)(C)C)cc3)c(OCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)c(=O)c2cc1C.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[4-(dimethylsulfamoyl)phenyl]acetamide?
The InChIKey is GLQFKBLSLNZLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O6S/c1-19-16-25-26(17-20(19)2)39-29(21-8-10-22(11-9-21)31(3,4)5)30(28(25)35)38-18-27(34)32-23-12-14-24(15-13-23)40(36,37)33(6)7/h8-17H,18H2,1-7H3,(H,32,34).
What are the key properties of 2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[4-(dimethylsulfamoyl)phenyl]acetamide?
2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[4-(dimethylsulfamoyl)phenyl]acetamide has a molecular weight of 562.69 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-[4-(dimethylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 20999595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).