9-[4-[4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylpiperazine-1-carbonyl]-2-methylphenyl]-6-hydroxyxanthen-3-one

C39H35N5O6S — CID 46183977

IUPAC9-[4-[4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylpiperazine-1-carbonyl]-2-methylphenyl]-6-hydroxyxanthen-3-one
SMILESCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(/N=N/c4ccc(N(C)C)cc4)cc3)CC2)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C39H35N5O6S/c1-25-22-26(4-15-33(25)38-34-16-11-30(45)23-36(34)50-37-24-31(46)12-17-35(37)38)39(47)43-18-20-44(21-19-43)51(48,49)32-13-7-28(8-14-32)41-40-27-5-9-29(10-6-27)42(2)3/h4-17,22-24,45H,18-21H2,1-3H3/b41-40+
InChIKeyRKNVLFSPXAMTPH-CDJCAARLSA-N
MW701.81 g/mol
LogP7.21
Rot. Bonds7

About 9-[4-[4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylpiperazine-1-carbonyl]-2-methylphenyl]-6-hydroxyxanthen-3-one

9-[4-[4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylpiperazine-1-carbonyl]-2-methylphenyl]-6-hydroxyxanthen-3-one (PubChem CID 46183977) has the molecular formula C39H35N5O6S and a molecular weight of 701.81 g/mol. Its IUPAC name is 9-[4-[4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylpiperazine-1-carbonyl]-2-methylphenyl]-6-hydroxyxanthen-3-one.

Molecular Properties

Compound Name9-[4-[4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylpiperazine-1-carbonyl]-2-methylphenyl]-6-hydroxyxanthen-3-one
PubChem CID46183977
Molecular FormulaC39H35N5O6S
Molecular Weight701.81 g/mol
Exact Mass701.23
IUPAC Name9-[4-[4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylpiperazine-1-carbonyl]-2-methylphenyl]-6-hydroxyxanthen-3-one
SMILESCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(/N=N/c4ccc(N(C)C)cc4)cc3)CC2)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C39H35N5O6S/c1-25-22-26(4-15-33(25)38-34-16-11-30(45)23-36(34)50-37-24-31(46)12-17-35(37)38)39(47)43-18-20-44(21-19-43)51(48,49)32-13-7-28(8-14-32)41-40-27-5-9-29(10-6-27)42(2)3/h4-17,22-24,45H,18-21H2,1-3H3/b41-40+
InChIKeyRKNVLFSPXAMTPH-CDJCAARLSA-N
XLogP7.21
TPSA136.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.81
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 9-[4-[4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylpiperazine-1-carbonyl]-2-methylphenyl]-6-hydroxyxanthen-3-one with MolForge

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Related Compounds

9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane
CID 144831515
ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one
CID 145310419
3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236
cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 162459831
9-(5-tert-butyl-2-methylphenyl)-6-hydroxyxanthen-3-one
CID 58600096
4-[4-[2-[4-[3-(4-hydroxy-N-methylanilino)-6-oxoxanthen-9-yl]-3-methylphenyl]-2-oxoethyl]piperazin-1-yl]butyl-triphenylphosphanium
CID 163471005
4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87132005
4-(3-hydroxy-6-oxoxanthen-9-yl)-3-(trihydroxymethyl)benzoic acid
CID 20793710
[6-(dimethylamino)-9-[2-[4-(2-iodoacetyl)piperazin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium
CID 11505665
1-[4-[(6E)-3-(dimethylamino)-6-methoxyiminoxanthen-9-yl]-3-methylphenyl]ethanone
CID 145389230
9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one
CID 142916259
1-[4,5-diamino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperidine-4-carboxylic acid;ethane;methanethiol
CID 143286886

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylpiperazine-1-carbonyl]-2-methylphenyl]-6-hydroxyxanthen-3-one?
The IUPAC name of 9-[4-[4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylpiperazine-1-carbonyl]-2-methylphenyl]-6-hydroxyxanthen-3-one (CID 46183977) is 9-[4-[4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylpiperazine-1-carbonyl]-2-methylphenyl]-6-hydroxyxanthen-3-one.
What is the SMILES notation for 9-[4-[4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylpiperazine-1-carbonyl]-2-methylphenyl]-6-hydroxyxanthen-3-one?
The canonical SMILES for 9-[4-[4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylpiperazine-1-carbonyl]-2-methylphenyl]-6-hydroxyxanthen-3-one is Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(/N=N/c4ccc(N(C)C)cc4)cc3)CC2)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.
What is the InChIKey of 9-[4-[4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylpiperazine-1-carbonyl]-2-methylphenyl]-6-hydroxyxanthen-3-one?
The InChIKey is RKNVLFSPXAMTPH-CDJCAARLSA-N. The full InChI is InChI=1S/C39H35N5O6S/c1-25-22-26(4-15-33(25)38-34-16-11-30(45)23-36(34)50-37-24-31(46)12-17-35(37)38)39(47)43-18-20-44(21-19-43)51(48,49)32-13-7-28(8-14-32)41-40-27-5-9-29(10-6-27)42(2)3/h4-17,22-24,45H,18-21H2,1-3H3/b41-40+.
What are the key properties of 9-[4-[4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylpiperazine-1-carbonyl]-2-methylphenyl]-6-hydroxyxanthen-3-one?
9-[4-[4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylpiperazine-1-carbonyl]-2-methylphenyl]-6-hydroxyxanthen-3-one has a molecular weight of 701.81 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonylpiperazine-1-carbonyl]-2-methylphenyl]-6-hydroxyxanthen-3-one is sourced from PubChem (CID 46183977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).