5-bromo-N-[1-[7-ethyl-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]-2-methoxybenzamide

C23H28BrN3O6S — CID 18973608

IUPAC5-bromo-N-[1-[7-ethyl-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]-2-methoxybenzamide
SMILESCCc1cc2c(cc1S(=O)(=O)NC(=O)NC)C(C(C)NC(=O)c1cc(Br)ccc1OC)CCO2
InChIInChI=1S/C23H28BrN3O6S/c1-5-14-10-20-17(12-21(14)34(30,31)27-23(29)25-3)16(8-9-33-20)13(2)26-22(28)18-11-15(24)6-7-19(18)32-4/h6-7,10-13,16H,5,8-9H2,1-4H3,(H,26,28)(H2,25,27,29)
InChIKeyFTQDQICYDPOBEN-UHFFFAOYSA-N
MW554.46 g/mol
LogP3.32
Rot. Bonds7

About 5-bromo-N-[1-[7-ethyl-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]-2-methoxybenzamide

5-bromo-N-[1-[7-ethyl-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]-2-methoxybenzamide (PubChem CID 18973608) has the molecular formula C23H28BrN3O6S and a molecular weight of 554.46 g/mol. Its IUPAC name is 5-bromo-N-[1-[7-ethyl-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[1-[7-ethyl-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]-2-methoxybenzamide
PubChem CID18973608
Molecular FormulaC23H28BrN3O6S
Molecular Weight554.46 g/mol
Exact Mass553.09
IUPAC Name5-bromo-N-[1-[7-ethyl-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]-2-methoxybenzamide
SMILESCCc1cc2c(cc1S(=O)(=O)NC(=O)NC)C(C(C)NC(=O)c1cc(Br)ccc1OC)CCO2
InChIInChI=1S/C23H28BrN3O6S/c1-5-14-10-20-17(12-21(14)34(30,31)27-23(29)25-3)16(8-9-33-20)13(2)26-22(28)18-11-15(24)6-7-19(18)32-4/h6-7,10-13,16H,5,8-9H2,1-4H3,(H,26,28)(H2,25,27,29)
InChIKeyFTQDQICYDPOBEN-UHFFFAOYSA-N
XLogP3.32
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.46
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

S-(ethylamino) N-[[4-[1-[(5-bromo-2-methoxybenzoyl)amino]ethyl]-7-methoxy-3,4-dihydro-2H-chromen-6-yl]sulfonyl]carbamothioate
CID 18973651
5-chloro-N-[[7-ethoxy-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]methyl]-2-methoxybenzamide
CID 18973639
5-chloro-N-[[6-(ethylcarbamoylsulfamoyl)-7-methoxy-3,4-dihydro-2H-chromen-4-yl]methyl]-2-methoxybenzamide
CID 18973615
5-bromo-2-methoxy-N'-methylbenzohydrazide
CID 116846857
5-fluoro-2-methoxy-N-[(7-methoxy-6-sulfamoyl-3,4-dihydro-2H-chromen-4-yl)methyl]benzamide
CID 18973598
5-bromo-N-(1-hydroxy-4-methylpentan-2-yl)-2-methoxybenzamide
CID 113344752
5-ethyl-2-methoxy-N-propan-2-ylbenzamide
CID 110761959
5-bromo-N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxybenzamide
CID 126100905
2-[4-methoxy-3-(methylcarbamoylsulfamoyl)phenyl]-N-(1-thiophen-3-ylethyl)acetamide
CID 19971094
2-methoxy-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-5-sulfamoylbenzamide
CID 35230864
5-bromo-2-methoxy-N-(methylcarbamothioyl)benzamide
CID 17094573
5-bromo-2-methoxy-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 1299225

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[7-ethyl-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]-2-methoxybenzamide?
The IUPAC name of 5-bromo-N-[1-[7-ethyl-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]-2-methoxybenzamide (CID 18973608) is 5-bromo-N-[1-[7-ethyl-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]-2-methoxybenzamide.
What is the SMILES notation for 5-bromo-N-[1-[7-ethyl-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]-2-methoxybenzamide?
The canonical SMILES for 5-bromo-N-[1-[7-ethyl-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]-2-methoxybenzamide is CCc1cc2c(cc1S(=O)(=O)NC(=O)NC)C(C(C)NC(=O)c1cc(Br)ccc1OC)CCO2.
What is the InChIKey of 5-bromo-N-[1-[7-ethyl-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]-2-methoxybenzamide?
The InChIKey is FTQDQICYDPOBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O6S/c1-5-14-10-20-17(12-21(14)34(30,31)27-23(29)25-3)16(8-9-33-20)13(2)26-22(28)18-11-15(24)6-7-19(18)32-4/h6-7,10-13,16H,5,8-9H2,1-4H3,(H,26,28)(H2,25,27,29).
What are the key properties of 5-bromo-N-[1-[7-ethyl-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]-2-methoxybenzamide?
5-bromo-N-[1-[7-ethyl-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]-2-methoxybenzamide has a molecular weight of 554.46 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-[7-ethyl-6-(methylcarbamoylsulfamoyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]-2-methoxybenzamide is sourced from PubChem (CID 18973608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).