3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorobenzoic acid;ethane

C17H15Cl2FN2O4S — CID 164877611

IUPAC3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorobenzoic acid;ethane
SMILESCC.O=C(O)c1cccc(S(=O)(=O)Nc2ccc(Cl)c3c(Cl)c[nH]c23)c1F
InChIInChI=1S/C15H9Cl2FN2O4S.C2H6/c16-8-4-5-10(14-12(8)9(17)6-19-14)20-25(23,24)11-3-1-2-7(13(11)18)15(21)22;1-2/h1-6,19-20H,(H,21,22);1-2H3
InChIKeyGTXAGQOAMGUBKP-UHFFFAOYSA-N
MW433.29 g/mol
LogP5.14
Rot. Bonds4

About 3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorobenzoic acid;ethane

3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorobenzoic acid;ethane (PubChem CID 164877611) has the molecular formula C17H15Cl2FN2O4S and a molecular weight of 433.29 g/mol. Its IUPAC name is 3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorobenzoic acid;ethane.

Molecular Properties

Compound Name3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorobenzoic acid;ethane
PubChem CID164877611
Molecular FormulaC17H15Cl2FN2O4S
Molecular Weight433.29 g/mol
Exact Mass432.01
IUPAC Name3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorobenzoic acid;ethane
SMILESCC.O=C(O)c1cccc(S(=O)(=O)Nc2ccc(Cl)c3c(Cl)c[nH]c23)c1F
InChIInChI=1S/C15H9Cl2FN2O4S.C2H6/c16-8-4-5-10(14-12(8)9(17)6-19-14)20-25(23,24)11-3-1-2-7(13(11)18)15(21)22;1-2/h1-6,19-20H,(H,21,22);1-2H3
InChIKeyGTXAGQOAMGUBKP-UHFFFAOYSA-N
XLogP5.14
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.29
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]benzenesulfonyl fluoride
CID 175760561
3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-fluorobenzamide
CID 164877791
3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-N-[[4-(diethylcarbamoyl)phenyl]methyl]-2-fluorobenzamide
CID 164877763
3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluoro-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]benzamide
CID 164877708
3-(4-amino-4-methylcyclohexyl)oxy-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide
CID 164877895
N-(3,4-dichloro-1H-indol-7-yl)-2-fluoro-3-[(4-pyrrolidin-1-ylphenyl)methoxy]benzenesulfonamide
CID 164877807
3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-methylbenzamide
CID 164877481
3-[4-(1-benzylpiperidin-4-yl)butoxy]-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide
CID 164877449
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-N-(3,4-dichloro-1H-indol-7-yl)benzene-1,4-disulfonamide
CID 22228546
N-[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]phenyl]-N-propylacetamide
CID 164863909
methyl N-[2-chloro-4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]phenyl]carbamate
CID 164863691

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorobenzoic acid;ethane?
The IUPAC name of 3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorobenzoic acid;ethane (CID 164877611) is 3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorobenzoic acid;ethane.
What is the SMILES notation for 3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorobenzoic acid;ethane?
The canonical SMILES for 3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorobenzoic acid;ethane is CC.O=C(O)c1cccc(S(=O)(=O)Nc2ccc(Cl)c3c(Cl)c[nH]c23)c1F.
What is the InChIKey of 3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorobenzoic acid;ethane?
The InChIKey is GTXAGQOAMGUBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2FN2O4S.C2H6/c16-8-4-5-10(14-12(8)9(17)6-19-14)20-25(23,24)11-3-1-2-7(13(11)18)15(21)22;1-2/h1-6,19-20H,(H,21,22);1-2H3.
What are the key properties of 3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorobenzoic acid;ethane?
3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorobenzoic acid;ethane has a molecular weight of 433.29 g/mol, XLogP of 5.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorobenzoic acid;ethane is sourced from PubChem (CID 164877611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).