3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-N-[[4-(diethylcarbamoyl)phenyl]methyl]-2-fluorobenzamide

C27H25Cl2FN4O4S — CID 164877763

IUPAC3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-N-[[4-(diethylcarbamoyl)phenyl]methyl]-2-fluorobenzamide
SMILESCCN(CC)C(=O)c1ccc(CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)c2F)cc1
InChIInChI=1S/C27H25Cl2FN4O4S/c1-3-34(4-2)27(36)17-10-8-16(9-11-17)14-32-26(35)18-6-5-7-22(24(18)30)39(37,38)33-21-13-12-19(28)23-20(29)15-31-25(21)23/h5-13,15,31,33H,3-4,14H2,1-2H3,(H,32,35)
InChIKeyPEQZZOJQWLYCTB-UHFFFAOYSA-N
MW591.49 g/mol
LogP5.83
Rot. Bonds9

About 3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-N-[[4-(diethylcarbamoyl)phenyl]methyl]-2-fluorobenzamide

3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-N-[[4-(diethylcarbamoyl)phenyl]methyl]-2-fluorobenzamide (PubChem CID 164877763) has the molecular formula C27H25Cl2FN4O4S and a molecular weight of 591.49 g/mol. Its IUPAC name is 3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-N-[[4-(diethylcarbamoyl)phenyl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound Name3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-N-[[4-(diethylcarbamoyl)phenyl]methyl]-2-fluorobenzamide
PubChem CID164877763
Molecular FormulaC27H25Cl2FN4O4S
Molecular Weight591.49 g/mol
Exact Mass590.10
IUPAC Name3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-N-[[4-(diethylcarbamoyl)phenyl]methyl]-2-fluorobenzamide
SMILESCCN(CC)C(=O)c1ccc(CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)c2F)cc1
InChIInChI=1S/C27H25Cl2FN4O4S/c1-3-34(4-2)27(36)17-10-8-16(9-11-17)14-32-26(35)18-6-5-7-22(24(18)30)39(37,38)33-21-13-12-19(28)23-20(29)15-31-25(21)23/h5-13,15,31,33H,3-4,14H2,1-2H3,(H,32,35)
InChIKeyPEQZZOJQWLYCTB-UHFFFAOYSA-N
XLogP5.83
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.49
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorobenzoic acid;ethane
CID 164877611
4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-N-[2-[4-(dimethylcarbamoyl)phenyl]ethyl]-3-fluorobenzamide
CID 164877774
3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluoro-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]benzamide
CID 164877708
3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-fluorobenzamide
CID 164877791
2-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]benzenesulfonyl fluoride
CID 175760561
N-(3,4-dichloro-1H-indol-7-yl)-2-fluoro-3-[(4-pyrrolidin-1-ylphenyl)methoxy]benzenesulfonamide
CID 164877807
benzyl (1S,5R)-6-[[3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorophenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877722
4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluoro-N-(4-oxo-4-pyrrolidin-1-ylbutyl)benzamide
CID 164877697
4-(acetamidomethyl)-N-[[4-(diethylcarbamoyl)phenyl]methyl]benzamide
CID 39020952
3-(4-amino-4-methylcyclohexyl)oxy-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide
CID 164877895
3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-[2-(1-methylazetidin-3-yl)ethyl]benzamide
CID 164877450
N,N-diethyl-4-[[(4-methylsulfinylbenzoyl)amino]methyl]benzamide
CID 86983565

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-N-[[4-(diethylcarbamoyl)phenyl]methyl]-2-fluorobenzamide?
The IUPAC name of 3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-N-[[4-(diethylcarbamoyl)phenyl]methyl]-2-fluorobenzamide (CID 164877763) is 3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-N-[[4-(diethylcarbamoyl)phenyl]methyl]-2-fluorobenzamide.
What is the SMILES notation for 3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-N-[[4-(diethylcarbamoyl)phenyl]methyl]-2-fluorobenzamide?
The canonical SMILES for 3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-N-[[4-(diethylcarbamoyl)phenyl]methyl]-2-fluorobenzamide is CCN(CC)C(=O)c1ccc(CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)c2F)cc1.
What is the InChIKey of 3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-N-[[4-(diethylcarbamoyl)phenyl]methyl]-2-fluorobenzamide?
The InChIKey is PEQZZOJQWLYCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2FN4O4S/c1-3-34(4-2)27(36)17-10-8-16(9-11-17)14-32-26(35)18-6-5-7-22(24(18)30)39(37,38)33-21-13-12-19(28)23-20(29)15-31-25(21)23/h5-13,15,31,33H,3-4,14H2,1-2H3,(H,32,35).
What are the key properties of 3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-N-[[4-(diethylcarbamoyl)phenyl]methyl]-2-fluorobenzamide?
3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-N-[[4-(diethylcarbamoyl)phenyl]methyl]-2-fluorobenzamide has a molecular weight of 591.49 g/mol, XLogP of 5.83, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-N-[[4-(diethylcarbamoyl)phenyl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 164877763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).