propyl 9-hydroxy-3-methoxy-4,7-dimethyl-6-oxo-10-[(4-sulfamoylanilino)methyl]benzo[b][1,4]benzodioxepine-1-carboxylate

C27H28N2O9S — CID 67280867

IUPACpropyl 9-hydroxy-3-methoxy-4,7-dimethyl-6-oxo-10-[(4-sulfamoylanilino)methyl]benzo[b][1,4]benzodioxepine-1-carboxylate
SMILESCCCOC(=O)c1cc(OC)c(C)c2c1Oc1c(CNc3ccc(S(N)(=O)=O)cc3)c(O)cc(C)c1C(=O)O2
InChIInChI=1S/C27H28N2O9S/c1-5-10-36-26(31)18-12-21(35-4)15(3)23-25(18)37-24-19(20(30)11-14(2)22(24)27(32)38-23)13-29-16-6-8-17(9-7-16)39(28,33)34/h6-9,11-12,29-30H,5,10,13H2,1-4H3,(H2,28,33,34)
InChIKeySWJKLOCPQZNUAK-UHFFFAOYSA-N
MW556.59 g/mol
LogP4.17
Rot. Bonds8

About propyl 9-hydroxy-3-methoxy-4,7-dimethyl-6-oxo-10-[(4-sulfamoylanilino)methyl]benzo[b][1,4]benzodioxepine-1-carboxylate

propyl 9-hydroxy-3-methoxy-4,7-dimethyl-6-oxo-10-[(4-sulfamoylanilino)methyl]benzo[b][1,4]benzodioxepine-1-carboxylate (PubChem CID 67280867) has the molecular formula C27H28N2O9S and a molecular weight of 556.59 g/mol. Its IUPAC name is propyl 9-hydroxy-3-methoxy-4,7-dimethyl-6-oxo-10-[(4-sulfamoylanilino)methyl]benzo[b][1,4]benzodioxepine-1-carboxylate.

Molecular Properties

Compound Namepropyl 9-hydroxy-3-methoxy-4,7-dimethyl-6-oxo-10-[(4-sulfamoylanilino)methyl]benzo[b][1,4]benzodioxepine-1-carboxylate
PubChem CID67280867
Molecular FormulaC27H28N2O9S
Molecular Weight556.59 g/mol
Exact Mass556.15
IUPAC Namepropyl 9-hydroxy-3-methoxy-4,7-dimethyl-6-oxo-10-[(4-sulfamoylanilino)methyl]benzo[b][1,4]benzodioxepine-1-carboxylate
SMILESCCCOC(=O)c1cc(OC)c(C)c2c1Oc1c(CNc3ccc(S(N)(=O)=O)cc3)c(O)cc(C)c1C(=O)O2
InChIInChI=1S/C27H28N2O9S/c1-5-10-36-26(31)18-12-21(35-4)15(3)23-25(18)37-24-19(20(30)11-14(2)22(24)27(32)38-23)13-29-16-6-8-17(9-7-16)39(28,33)34/h6-9,11-12,29-30H,5,10,13H2,1-4H3,(H2,28,33,34)
InChIKeySWJKLOCPQZNUAK-UHFFFAOYSA-N
XLogP4.17
TPSA163.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

10-[(4-benzylpiperazin-1-yl)methyl]-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid
CID 67280069
propyl 4-[(2-methoxy-5-sulfamoylbenzoyl)amino]benzoate
CID 26864927
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2,4,5-trimethoxybenzoate
CID 55316135
methyl 5-[(4-sulfamoylanilino)methyl]furan-3-carboxylate
CID 104607981
2-methoxyethyl 2-methoxy-5-sulfamoylbenzoate
CID 27910852
propyl 2-fluoro-5-sulfamoylbenzoate
CID 35544265
ethyl 10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate
CID 14727691
2-methoxy-4,5-dimethyl-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 110761535
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7890743
propyl 5-chlorosulfonyl-2-methylbenzoate
CID 65398255
4-[(4-ethylphenyl)methylamino]benzenesulfonamide
CID 834409
ethyl 2-chloro-5-[(3-hydroxy-4-methoxyphenyl)sulfamoyl]benzoate
CID 150284750

Frequently Asked Questions

What is the IUPAC name of propyl 9-hydroxy-3-methoxy-4,7-dimethyl-6-oxo-10-[(4-sulfamoylanilino)methyl]benzo[b][1,4]benzodioxepine-1-carboxylate?
The IUPAC name of propyl 9-hydroxy-3-methoxy-4,7-dimethyl-6-oxo-10-[(4-sulfamoylanilino)methyl]benzo[b][1,4]benzodioxepine-1-carboxylate (CID 67280867) is propyl 9-hydroxy-3-methoxy-4,7-dimethyl-6-oxo-10-[(4-sulfamoylanilino)methyl]benzo[b][1,4]benzodioxepine-1-carboxylate.
What is the SMILES notation for propyl 9-hydroxy-3-methoxy-4,7-dimethyl-6-oxo-10-[(4-sulfamoylanilino)methyl]benzo[b][1,4]benzodioxepine-1-carboxylate?
The canonical SMILES for propyl 9-hydroxy-3-methoxy-4,7-dimethyl-6-oxo-10-[(4-sulfamoylanilino)methyl]benzo[b][1,4]benzodioxepine-1-carboxylate is CCCOC(=O)c1cc(OC)c(C)c2c1Oc1c(CNc3ccc(S(N)(=O)=O)cc3)c(O)cc(C)c1C(=O)O2.
What is the InChIKey of propyl 9-hydroxy-3-methoxy-4,7-dimethyl-6-oxo-10-[(4-sulfamoylanilino)methyl]benzo[b][1,4]benzodioxepine-1-carboxylate?
The InChIKey is SWJKLOCPQZNUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O9S/c1-5-10-36-26(31)18-12-21(35-4)15(3)23-25(18)37-24-19(20(30)11-14(2)22(24)27(32)38-23)13-29-16-6-8-17(9-7-16)39(28,33)34/h6-9,11-12,29-30H,5,10,13H2,1-4H3,(H2,28,33,34).
What are the key properties of propyl 9-hydroxy-3-methoxy-4,7-dimethyl-6-oxo-10-[(4-sulfamoylanilino)methyl]benzo[b][1,4]benzodioxepine-1-carboxylate?
propyl 9-hydroxy-3-methoxy-4,7-dimethyl-6-oxo-10-[(4-sulfamoylanilino)methyl]benzo[b][1,4]benzodioxepine-1-carboxylate has a molecular weight of 556.59 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 9-hydroxy-3-methoxy-4,7-dimethyl-6-oxo-10-[(4-sulfamoylanilino)methyl]benzo[b][1,4]benzodioxepine-1-carboxylate is sourced from PubChem (CID 67280867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).