4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide

C22H22N2O6S — CID 118146960

IUPAC4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc(NCc3oc(CS(C)(=O)=O)cc(=O)c3O)cc2)cc1
InChIInChI=1S/C22H22N2O6S/c1-23-22(27)16-5-3-14(4-6-16)15-7-9-17(10-8-15)24-12-20-21(26)19(25)11-18(30-20)13-31(2,28)29/h3-11,24,26H,12-13H2,1-2H3,(H,23,27)
InChIKeyQROKYEBFLHEKSZ-UHFFFAOYSA-N
MW442.49 g/mol
LogP2.53
Rot. Bonds7

About 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide

4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide (PubChem CID 118146960) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide
PubChem CID118146960
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc(NCc3oc(CS(C)(=O)=O)cc(=O)c3O)cc2)cc1
InChIInChI=1S/C22H22N2O6S/c1-23-22(27)16-5-3-14(4-6-16)15-7-9-17(10-8-15)24-12-20-21(26)19(25)11-18(30-20)13-31(2,28)29/h3-11,24,26H,12-13H2,1-2H3,(H,23,27)
InChIKeyQROKYEBFLHEKSZ-UHFFFAOYSA-N
XLogP2.53
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-{[(4-Ethylphenyl)methyl]carbamoyl}phenyl)-5,6-dihydro-1,4-oxathiine-2-carboxamide
CID 20954918
N-(4-{[(4-Methylphenyl)methyl]carbamoyl}phenyl)-5,6-dihydro-1,4-oxathiine-2-carboxamide
CID 20954842
4-[4-[(3-hydroxy-6-methylsulfonyl-4-oxopyran-2-yl)methylamino]phenyl]-N-methylbenzamide
CID 178317875
3-Hydroxy-6-methylsulfonyl-2-[[4-(4-morpholin-4-ylphenyl)anilino]methyl]pyran-4-one
CID 178323079
2-[[4-[2-[(4-Tert-butylphenyl)carbamoyl]octyl]benzoyl]amino]ethanesulfonic acid
CID 88866767
2-[[4-[3-(4-Methylanilino)-3-oxo-2-phenylpropyl]benzoyl]amino]ethanesulfonic acid
CID 91225985
3-Hydroxy-6-(methylsulfonylmethyl)-2-[[4-(4-morpholin-4-ylphenyl)anilino]methyl]pyran-4-one
CID 91801216
Methyl 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate
CID 118146958
3-Hydroxy-6-(methylsulfonylmethyl)-2-[[4-[4-(2-propoxyethylamino)phenyl]anilino]methyl]pyran-4-one
CID 118146961
2-[[4-[2-(4-Butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-(methylsulfinylmethyl)pyran-4-one
CID 123164141
2-[[4-[2-(4-Butanoylphenyl)ethynyl]anilino]methyl]-3-hydroxy-6-[[methyl(methylidene)-lambda4-sulfanyl]methyl]pyran-4-one
CID 123186220
4-[4-[[6-[[Dimethyl(oxo)-lambda6-sulfanylidene]methyl]-3-hydroxy-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide
CID 123267870

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide?
The IUPAC name of 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide (CID 118146960) is 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide?
The canonical SMILES for 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2ccc(NCc3oc(CS(C)(=O)=O)cc(=O)c3O)cc2)cc1.
What is the InChIKey of 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide?
The InChIKey is QROKYEBFLHEKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-23-22(27)16-5-3-14(4-6-16)15-7-9-17(10-8-15)24-12-20-21(26)19(25)11-18(30-20)13-31(2,28)29/h3-11,24,26H,12-13H2,1-2H3,(H,23,27).
What are the key properties of 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide?
4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide has a molecular weight of 442.49 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide is sourced from PubChem (CID 118146960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).