3,4-dihydroxy-7-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-oxocyclohepta-1,3,6-triene-1-carboxamide

C18H20N2O6S — CID 167623126

IUPAC3,4-dihydroxy-7-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-oxocyclohepta-1,3,6-triene-1-carboxamide
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)c2cc(O)c(O)c(=O)cc2C)cc1
InChIInChI=1S/C18H20N2O6S/c1-11-3-5-13(6-4-11)27(25,26)20-8-7-19-18(24)14-10-16(22)17(23)15(21)9-12(14)2/h3-6,9-10,20H,7-8H2,1-2H3,(H,19,24)(H2,21,22,23)
InChIKeyTVYHKQARTDFOCB-UHFFFAOYSA-N
MW392.43 g/mol
LogP0.78
Rot. Bonds6

About 3,4-dihydroxy-7-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-oxocyclohepta-1,3,6-triene-1-carboxamide

3,4-dihydroxy-7-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-oxocyclohepta-1,3,6-triene-1-carboxamide (PubChem CID 167623126) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is 3,4-dihydroxy-7-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-oxocyclohepta-1,3,6-triene-1-carboxamide.

Molecular Properties

Compound Name3,4-dihydroxy-7-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-oxocyclohepta-1,3,6-triene-1-carboxamide
PubChem CID167623126
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name3,4-dihydroxy-7-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-oxocyclohepta-1,3,6-triene-1-carboxamide
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)c2cc(O)c(O)c(=O)cc2C)cc1
InChIInChI=1S/C18H20N2O6S/c1-11-3-5-13(6-4-11)27(25,26)20-8-7-19-18(24)14-10-16(22)17(23)15(21)9-12(14)2/h3-6,9-10,20H,7-8H2,1-2H3,(H,19,24)(H2,21,22,23)
InChIKeyTVYHKQARTDFOCB-UHFFFAOYSA-N
XLogP0.78
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzamide
CID 33340835
2,5-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]furan-3-carboxamide
CID 33429076
N-[(2,4-dimethylphenyl)methyl]-3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxamide
CID 155279314
2-chloro-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-nitrobenzamide
CID 33340755
5-chloro-N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-2-methoxybenzamide
CID 108572214
2-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-nitrobenzamide
CID 33338693
N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 70752609
N-(2-aminoethyl)-5-(ethylsulfamoyl)-2-methylbenzamide
CID 119382412
1-amino-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]cyclopropane-1-carboxamide;hydrochloride
CID 119704154
1-(4-methoxyphenyl)-2,5-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrole-3-carboxamide
CID 35353199
N-[2-[(2,4-dimethylphenyl)sulfonylamino]ethyl]-2-methylbenzamide
CID 108574771
6-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1H-indole-2-carboxamide
CID 55555913

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-7-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-oxocyclohepta-1,3,6-triene-1-carboxamide?
The IUPAC name of 3,4-dihydroxy-7-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-oxocyclohepta-1,3,6-triene-1-carboxamide (CID 167623126) is 3,4-dihydroxy-7-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-oxocyclohepta-1,3,6-triene-1-carboxamide.
What is the SMILES notation for 3,4-dihydroxy-7-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-oxocyclohepta-1,3,6-triene-1-carboxamide?
The canonical SMILES for 3,4-dihydroxy-7-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-oxocyclohepta-1,3,6-triene-1-carboxamide is Cc1ccc(S(=O)(=O)NCCNC(=O)c2cc(O)c(O)c(=O)cc2C)cc1.
What is the InChIKey of 3,4-dihydroxy-7-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-oxocyclohepta-1,3,6-triene-1-carboxamide?
The InChIKey is TVYHKQARTDFOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-11-3-5-13(6-4-11)27(25,26)20-8-7-19-18(24)14-10-16(22)17(23)15(21)9-12(14)2/h3-6,9-10,20H,7-8H2,1-2H3,(H,19,24)(H2,21,22,23).
What are the key properties of 3,4-dihydroxy-7-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-oxocyclohepta-1,3,6-triene-1-carboxamide?
3,4-dihydroxy-7-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-oxocyclohepta-1,3,6-triene-1-carboxamide has a molecular weight of 392.43 g/mol, XLogP of 0.78, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-7-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-oxocyclohepta-1,3,6-triene-1-carboxamide is sourced from PubChem (CID 167623126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).