N-[4-[7-[(3-cyanophenyl)methoxy]-4-oxochromen-3-yl]phenyl]-N-methylsulfonylmethanesulfonamide

C25H20N2O7S2 — CID 141240184

IUPACN-[4-[7-[(3-cyanophenyl)methoxy]-4-oxochromen-3-yl]phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1ccc(-c2coc3cc(OCc4cccc(C#N)c4)ccc3c2=O)cc1)S(C)(=O)=O
InChIInChI=1S/C25H20N2O7S2/c1-35(29,30)27(36(2,31)32)20-8-6-19(7-9-20)23-16-34-24-13-21(10-11-22(24)25(23)28)33-15-18-5-3-4-17(12-18)14-26/h3-13,16H,15H2,1-2H3
InChIKeyCKKMWMVCMRKIIB-UHFFFAOYSA-N
MW524.58 g/mol
LogP3.64
Rot. Bonds7

About N-[4-[7-[(3-cyanophenyl)methoxy]-4-oxochromen-3-yl]phenyl]-N-methylsulfonylmethanesulfonamide

N-[4-[7-[(3-cyanophenyl)methoxy]-4-oxochromen-3-yl]phenyl]-N-methylsulfonylmethanesulfonamide (PubChem CID 141240184) has the molecular formula C25H20N2O7S2 and a molecular weight of 524.58 g/mol. Its IUPAC name is N-[4-[7-[(3-cyanophenyl)methoxy]-4-oxochromen-3-yl]phenyl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[7-[(3-cyanophenyl)methoxy]-4-oxochromen-3-yl]phenyl]-N-methylsulfonylmethanesulfonamide
PubChem CID141240184
Molecular FormulaC25H20N2O7S2
Molecular Weight524.58 g/mol
Exact Mass524.07
IUPAC NameN-[4-[7-[(3-cyanophenyl)methoxy]-4-oxochromen-3-yl]phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1ccc(-c2coc3cc(OCc4cccc(C#N)c4)ccc3c2=O)cc1)S(C)(=O)=O
InChIInChI=1S/C25H20N2O7S2/c1-35(29,30)27(36(2,31)32)20-8-6-19(7-9-20)23-16-34-24-13-21(10-11-22(24)25(23)28)33-15-18-5-3-4-17(12-18)14-26/h3-13,16H,15H2,1-2H3
InChIKeyCKKMWMVCMRKIIB-UHFFFAOYSA-N
XLogP3.64
TPSA134.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-hydroxyphenyl)-7-[[3-(5H-tetrazol-5-yl)phenyl]methoxy]chromen-4-one
CID 67279126
methyl 3-[[3-[4-(2-amino-2-oxoethoxy)phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate
CID 42606143
3-(4-bromophenyl)-7-[(4-methylphenyl)methoxy]chromen-4-one
CID 2013461
7-[3-(dimethylamino)propoxy]-3-[4-[3-(dimethylamino)propoxy]phenyl]chromen-4-one
CID 71698611
methyl 3-[[3-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-oxochromen-7-yl]oxymethyl]benzoate
CID 68739172
3-(4-bromophenyl)-7-[(3,4-dichlorophenyl)methoxy]chromen-4-one
CID 4627849
2-trimethylsilylethyl 3-[[3-(4-carbamoylphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate
CID 42606495
3-phenyl-7-(2-phenylethoxy)chromen-4-one
CID 23878926
ethyl 4-[[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxymethyl]benzoate
CID 67279205
3-(4-ethoxyphenyl)-7-hydroxychromen-4-one
CID 71406499
7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 46702269
N-hydroxy-4-[(4-oxo-3-phenylchromen-7-yl)oxymethyl]benzeneamine oxide
CID 163174518

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-[(3-cyanophenyl)methoxy]-4-oxochromen-3-yl]phenyl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[4-[7-[(3-cyanophenyl)methoxy]-4-oxochromen-3-yl]phenyl]-N-methylsulfonylmethanesulfonamide (CID 141240184) is N-[4-[7-[(3-cyanophenyl)methoxy]-4-oxochromen-3-yl]phenyl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[4-[7-[(3-cyanophenyl)methoxy]-4-oxochromen-3-yl]phenyl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[4-[7-[(3-cyanophenyl)methoxy]-4-oxochromen-3-yl]phenyl]-N-methylsulfonylmethanesulfonamide is CS(=O)(=O)N(c1ccc(-c2coc3cc(OCc4cccc(C#N)c4)ccc3c2=O)cc1)S(C)(=O)=O.
What is the InChIKey of N-[4-[7-[(3-cyanophenyl)methoxy]-4-oxochromen-3-yl]phenyl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is CKKMWMVCMRKIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O7S2/c1-35(29,30)27(36(2,31)32)20-8-6-19(7-9-20)23-16-34-24-13-21(10-11-22(24)25(23)28)33-15-18-5-3-4-17(12-18)14-26/h3-13,16H,15H2,1-2H3.
What are the key properties of N-[4-[7-[(3-cyanophenyl)methoxy]-4-oxochromen-3-yl]phenyl]-N-methylsulfonylmethanesulfonamide?
N-[4-[7-[(3-cyanophenyl)methoxy]-4-oxochromen-3-yl]phenyl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 524.58 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-[(3-cyanophenyl)methoxy]-4-oxochromen-3-yl]phenyl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 141240184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).