4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide

C21H20N2O5S2 — CID 123663589

IUPAC4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide
SMILESCS(=O)(=O)Cc1cc(=S)c(O)c(CNc2ccc(-c3ccc(C(N)=O)cc3)cc2)o1
InChIInChI=1S/C21H20N2O5S2/c1-30(26,27)12-17-10-19(29)20(24)18(28-17)11-23-16-8-6-14(7-9-16)13-2-4-15(5-3-13)21(22)25/h2-10,23-24H,11-12H2,1H3,(H2,22,25)
InChIKeyVZPWGEYLHCBKGZ-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.64
Rot. Bonds7

About 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide

4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide (PubChem CID 123663589) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide.

Molecular Properties

Compound Name4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide
PubChem CID123663589
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC Name4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide
SMILESCS(=O)(=O)Cc1cc(=S)c(O)c(CNc2ccc(-c3ccc(C(N)=O)cc3)cc2)o1
InChIInChI=1S/C21H20N2O5S2/c1-30(26,27)12-17-10-19(29)20(24)18(28-17)11-23-16-8-6-14(7-9-16)13-2-4-15(5-3-13)21(22)25/h2-10,23-24H,11-12H2,1H3,(H2,22,25)
InChIKeyVZPWGEYLHCBKGZ-UHFFFAOYSA-N
XLogP3.64
TPSA122.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(tert-butyl)-N-{4-[(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)methyl]phenyl}benzamide
CID 2812626
N-(4-{[(4-Ethylphenyl)methyl]carbamoyl}phenyl)-5,6-dihydro-1,4-oxathiine-2-carboxamide
CID 20954918
4-[4-[(3-hydroxy-6-methylsulfonyl-4-oxopyran-2-yl)methylamino]phenyl]-N-methylbenzamide
CID 178317875
4-ethyl-N-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]benzamide
CID 56978389
2-[[4-[2-[(4-Tert-butylphenyl)carbamoyl]octyl]benzoyl]amino]ethanesulfonic acid
CID 88866767
4-ethenyl-N-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]benzamide
CID 90993844
2-[[4-[3-(4-Methylanilino)-3-oxo-2-phenylpropyl]benzoyl]amino]ethanesulfonic acid
CID 91225985
4-methyl-N-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]benzamide
CID 91336334
N-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]phenyl]-4-propylbenzamide
CID 91500857
Methyl 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]benzoate
CID 118146958
4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide
CID 118146960
3-Hydroxy-6-(methylsulfonylmethyl)-2-[[4-[4-(2-propoxyethylamino)phenyl]anilino]methyl]pyran-4-one
CID 118146961

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide?
The IUPAC name of 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide (CID 123663589) is 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide.
What is the SMILES notation for 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide?
The canonical SMILES for 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide is CS(=O)(=O)Cc1cc(=S)c(O)c(CNc2ccc(-c3ccc(C(N)=O)cc3)cc2)o1.
What is the InChIKey of 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide?
The InChIKey is VZPWGEYLHCBKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c1-30(26,27)12-17-10-19(29)20(24)18(28-17)11-23-16-8-6-14(7-9-16)13-2-4-15(5-3-13)21(22)25/h2-10,23-24H,11-12H2,1H3,(H2,22,25).
What are the key properties of 4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide?
4-[4-[[3-hydroxy-6-(methylsulfonylmethyl)-4-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide has a molecular weight of 444.53 g/mol, XLogP of 3.64, 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-sulfanylidenepyran-2-yl]methylamino]phenyl]benzamide is sourced from PubChem (CID 123663589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).