3-[[3-[4-(methanesulfonamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoic acid

C24H19NO7S — CID 23661666

IUPAC3-[[3-[4-(methanesulfonamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoic acid
SMILESCS(=O)(=O)Nc1ccc(-c2coc3cc(OCc4cccc(C(=O)O)c4)ccc3c2=O)cc1
InChIInChI=1S/C24H19NO7S/c1-33(29,30)25-18-7-5-16(6-8-18)21-14-32-22-12-19(9-10-20(22)23(21)26)31-13-15-3-2-4-17(11-15)24(27)28/h2-12,14,25H,13H2,1H3,(H,27,28)
InChIKeyYYOOFJZTRCPVFD-UHFFFAOYSA-N
MW465.48 g/mol
LogP4.11
Rot. Bonds7

About 3-[[3-[4-(methanesulfonamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoic acid

3-[[3-[4-(methanesulfonamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoic acid (PubChem CID 23661666) has the molecular formula C24H19NO7S and a molecular weight of 465.48 g/mol. Its IUPAC name is 3-[[3-[4-(methanesulfonamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[4-(methanesulfonamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoic acid
PubChem CID23661666
Molecular FormulaC24H19NO7S
Molecular Weight465.48 g/mol
Exact Mass465.09
IUPAC Name3-[[3-[4-(methanesulfonamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoic acid
SMILESCS(=O)(=O)Nc1ccc(-c2coc3cc(OCc4cccc(C(=O)O)c4)ccc3c2=O)cc1
InChIInChI=1S/C24H19NO7S/c1-33(29,30)25-18-7-5-16(6-8-18)21-14-32-22-12-19(9-10-20(22)23(21)26)31-13-15-3-2-4-17(11-15)24(27)28/h2-12,14,25H,13H2,1H3,(H,27,28)
InChIKeyYYOOFJZTRCPVFD-UHFFFAOYSA-N
XLogP4.11
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[3-[4-(methanesulfonamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoic acid with MolForge

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Related Compounds

2-[4-[3-(4-Aminophenyl)-7-hydroxy-2-oxochromene-4-carbonyl]phenoxy]ethylsulfamic acid
CID 168285861
N-(3-hydroxy-4,7-dimethyl-6-oxo-6H-benzo[c]chromen-8-yl)methanesulfonamide
CID 10019713
2-amino-5-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
CID 3801816
4-(8-Methanesulfonylamino-1-methoxy-6H-benzo[c]chromen-6-yl)-benzoic acid ethyl ester
CID 10275888
3-(8-Methanesulfonylamino-1-methoxy-6H-benzo[c]chromen-6-yl)-benzoic acid ethyl ester
CID 44305822
(E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;methanesulfonic acid
CID 118715139
(E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;(Z)-but-2-enedioic acid
CID 118715140
(2-Ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-amino-3-methylbenzoate
CID 162671713
N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 118060680
N-[2-methoxy-5-[(E)-3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]cyclopropanesulfonamide
CID 118060867
(6-Ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-(methanesulfonamido)benzoate
CID 6217912
N-[4-(7-hydroxy-2-oxochromene-3-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 44463025

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(methanesulfonamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoic acid?
The IUPAC name of 3-[[3-[4-(methanesulfonamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoic acid (CID 23661666) is 3-[[3-[4-(methanesulfonamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 3-[[3-[4-(methanesulfonamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoic acid?
The canonical SMILES for 3-[[3-[4-(methanesulfonamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoic acid is CS(=O)(=O)Nc1ccc(-c2coc3cc(OCc4cccc(C(=O)O)c4)ccc3c2=O)cc1.
What is the InChIKey of 3-[[3-[4-(methanesulfonamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoic acid?
The InChIKey is YYOOFJZTRCPVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO7S/c1-33(29,30)25-18-7-5-16(6-8-18)21-14-32-22-12-19(9-10-20(22)23(21)26)31-13-15-3-2-4-17(11-15)24(27)28/h2-12,14,25H,13H2,1H3,(H,27,28).
What are the key properties of 3-[[3-[4-(methanesulfonamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoic acid?
3-[[3-[4-(methanesulfonamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoic acid has a molecular weight of 465.48 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-(methanesulfonamido)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 23661666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).