4-ethylsulfonyl-2-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]butanoic acid

C23H23NO7S — CID 108803156

IUPAC4-ethylsulfonyl-2-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]butanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)c1ccc(-c2cc(=O)c3cc(C)ccc3o2)cc1)C(=O)O
InChIInChI=1S/C23H23NO7S/c1-3-32(29,30)11-10-18(23(27)28)24-22(26)16-7-5-15(6-8-16)21-13-19(25)17-12-14(2)4-9-20(17)31-21/h4-9,12-13,18H,3,10-11H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyGTMBUZPVNDCJSJ-UHFFFAOYSA-N
MW457.50 g/mol
LogP2.78
Rot. Bonds8

About 4-ethylsulfonyl-2-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]butanoic acid

4-ethylsulfonyl-2-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]butanoic acid (PubChem CID 108803156) has the molecular formula C23H23NO7S and a molecular weight of 457.50 g/mol. Its IUPAC name is 4-ethylsulfonyl-2-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-ethylsulfonyl-2-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]butanoic acid
PubChem CID108803156
Molecular FormulaC23H23NO7S
Molecular Weight457.50 g/mol
Exact Mass457.12
IUPAC Name4-ethylsulfonyl-2-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]butanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)c1ccc(-c2cc(=O)c3cc(C)ccc3o2)cc1)C(=O)O
InChIInChI=1S/C23H23NO7S/c1-3-32(29,30)11-10-18(23(27)28)24-22(26)16-7-5-15(6-8-16)21-13-19(25)17-12-14(2)4-9-20(17)31-21/h4-9,12-13,18H,3,10-11H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyGTMBUZPVNDCJSJ-UHFFFAOYSA-N
XLogP2.78
TPSA130.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-ethylsulfonyl-2-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]butanoic acid with MolForge

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Related Compounds

4-(6-methyl-4-oxochromen-2-yl)-N-(1-phenylethyl)benzamide
CID 108790205
4-(6-methyl-4-oxochromen-2-yl)-N-(4-methylphenyl)benzamide
CID 108790164
N-(2-hydroxyethyl)-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108803168
N-benzyl-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108790210
N-(4-anilinophenyl)-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108790282
N-(2,6-dimethylphenyl)-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108790363
N-(4-butylphenyl)-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108790185
N-[4-(diethylamino)phenyl]-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108790344
11-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]undecanoic acid
CID 108790270
2-benzamido-4-ethylsulfonylbutanoic acid
CID 108731663
N-(4-hydroxyphenyl)-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108790183
N-(2-bromo-4-methylphenyl)-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108803001

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-2-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]butanoic acid?
The IUPAC name of 4-ethylsulfonyl-2-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]butanoic acid (CID 108803156) is 4-ethylsulfonyl-2-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-ethylsulfonyl-2-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]butanoic acid?
The canonical SMILES for 4-ethylsulfonyl-2-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]butanoic acid is CCS(=O)(=O)CCC(NC(=O)c1ccc(-c2cc(=O)c3cc(C)ccc3o2)cc1)C(=O)O.
What is the InChIKey of 4-ethylsulfonyl-2-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]butanoic acid?
The InChIKey is GTMBUZPVNDCJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO7S/c1-3-32(29,30)11-10-18(23(27)28)24-22(26)16-7-5-15(6-8-16)21-13-19(25)17-12-14(2)4-9-20(17)31-21/h4-9,12-13,18H,3,10-11H2,1-2H3,(H,24,26)(H,27,28).
What are the key properties of 4-ethylsulfonyl-2-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]butanoic acid?
4-ethylsulfonyl-2-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]butanoic acid has a molecular weight of 457.50 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-2-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 108803156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).