N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide

C27H26N2O5S — CID 54689792

IUPACN-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide
SMILESCCC(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=NNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H26N2O5S/c1-3-20(28-29-35(32,33)21-15-13-18(2)14-16-21)17-23(19-9-5-4-6-10-19)25-26(30)22-11-7-8-12-24(22)34-27(25)31/h4-16,23,29-30H,3,17H2,1-2H3
InChIKeyRBQYPGHHCBYNAV-UHFFFAOYSA-N
MW490.58 g/mol
LogP5.07
Rot. Bonds8

About N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide

N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 54689792) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide
PubChem CID54689792
Molecular FormulaC27H26N2O5S
Molecular Weight490.58 g/mol
Exact Mass490.16
IUPAC NameN-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide
SMILESCCC(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=NNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H26N2O5S/c1-3-20(28-29-35(32,33)21-15-13-18(2)14-16-21)17-23(19-9-5-4-6-10-19)25-26(30)22-11-7-8-12-24(22)34-27(25)31/h4-16,23,29-30H,3,17H2,1-2H3
InChIKeyRBQYPGHHCBYNAV-UHFFFAOYSA-N
XLogP5.07
TPSA108.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[(1S)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide
CID 98558444
[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]thiourea
CID 54682142
N-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]-4-methylbenzenesulfonamide;hydrochloride
CID 54712272
sodium;ethanol;bis(4-hydroxy-3-(3-oxo-1-phenylpentyl)chromen-2-one)
CID 126465817
N-[(S)-(4-fluorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-methylbenzenesulfonamide
CID 122225215
ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87573197
3-[(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-(4-nitrophenyl)pentyl]-4-hydroxychromen-2-one
CID 54747194
sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
N-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanamide
CID 165351053
4-hydroxy-3-[3-oxo-1-phenyl-3-(4-phenylphenyl)propyl]chromen-2-one
CID 54684642
4-methyl-N-[(E)-1-phenylpropylideneamino]benzenesulfonamide
CID 6374388
[[(4R)-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]thiourea
CID 54679820

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide (CID 54689792) is N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide is CCC(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=NNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is RBQYPGHHCBYNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-3-20(28-29-35(32,33)21-15-13-18(2)14-16-21)17-23(19-9-5-4-6-10-19)25-26(30)22-11-7-8-12-24(22)34-27(25)31/h4-16,23,29-30H,3,17H2,1-2H3.
What are the key properties of N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide?
N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 490.58 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-hydroxy-2-oxochromen-3-yl)-1-phenylpentan-3-ylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 54689792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).