3-bromo-1-(4-fluorophenyl)indazole-4-carboxylic acid;1-methyl-4-[(sulfamoylamino)methyl]benzene

C22H20BrFN4O4S — CID 66917057

IUPAC3-bromo-1-(4-fluorophenyl)indazole-4-carboxylic acid;1-methyl-4-[(sulfamoylamino)methyl]benzene
SMILESCc1ccc(CNS(N)(=O)=O)cc1.O=C(O)c1cccc2c1c(Br)nn2-c1ccc(F)cc1
InChIInChI=1S/C14H8BrFN2O2.C8H12N2O2S/c15-13-12-10(14(19)20)2-1-3-11(12)18(17-13)9-6-4-8(16)5-7-9;1-7-2-4-8(5-3-7)6-10-13(9,11)12/h1-7H,(H,19,20);2-5,10H,6H2,1H3,(H2,9,11,12)
InChIKeyISOZMYOMWNGSQR-UHFFFAOYSA-N
MW535.40 g/mol
LogP3.91
Rot. Bonds5

About 3-bromo-1-(4-fluorophenyl)indazole-4-carboxylic acid;1-methyl-4-[(sulfamoylamino)methyl]benzene

3-bromo-1-(4-fluorophenyl)indazole-4-carboxylic acid;1-methyl-4-[(sulfamoylamino)methyl]benzene (PubChem CID 66917057) has the molecular formula C22H20BrFN4O4S and a molecular weight of 535.40 g/mol. Its IUPAC name is 3-bromo-1-(4-fluorophenyl)indazole-4-carboxylic acid;1-methyl-4-[(sulfamoylamino)methyl]benzene.

Molecular Properties

Compound Name3-bromo-1-(4-fluorophenyl)indazole-4-carboxylic acid;1-methyl-4-[(sulfamoylamino)methyl]benzene
PubChem CID66917057
Molecular FormulaC22H20BrFN4O4S
Molecular Weight535.40 g/mol
Exact Mass534.04
IUPAC Name3-bromo-1-(4-fluorophenyl)indazole-4-carboxylic acid;1-methyl-4-[(sulfamoylamino)methyl]benzene
SMILESCc1ccc(CNS(N)(=O)=O)cc1.O=C(O)c1cccc2c1c(Br)nn2-c1ccc(F)cc1
InChIInChI=1S/C14H8BrFN2O2.C8H12N2O2S/c15-13-12-10(14(19)20)2-1-3-11(12)18(17-13)9-6-4-8(16)5-7-9;1-7-2-4-8(5-3-7)6-10-13(9,11)12/h1-7H,(H,19,20);2-5,10H,6H2,1H3,(H2,9,11,12)
InChIKeyISOZMYOMWNGSQR-UHFFFAOYSA-N
XLogP3.91
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.40
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-6-methylindazole-4-carboxylic acid;1-methyl-4-[(sulfamoylamino)methyl]benzene
CID 66917098
1-methyl-4-[(sulfamoylamino)methyl]benzene
CID 21041221
2-[(4-fluorophenyl)methylsulfamoyl]benzoic acid
CID 110823533
2-(4-fluorophenyl)pyrimidine-5-carboxylic acid;1-methyl-3-[(sulfamoylamino)methyl]benzene
CID 69122712
3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-(4-fluorophenyl)indazole-4-carboxylic acid
CID 66772190
3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-(4-fluorophenyl)indazole-4-carboxylic acid
CID 66772192
4-chloro-N-[(4-fluorophenyl)methyl]-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 7627313
4-chloro-1-(4-fluorophenyl)-3-methyl-N-[(4-methylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 7626855
1-(4-fluorophenyl)-5-methylsulfonyl-4-oxocinnoline-3-carboxylic acid
CID 175393975
N,4-bis[(4-fluorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004746
1-(4-fluorophenyl)indazole-4-carboxylic acid
CID 58138774
N-[(4-fluorophenyl)methyl]-1-(4-methylphenyl)methanesulfonamide
CID 30400180

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-fluorophenyl)indazole-4-carboxylic acid;1-methyl-4-[(sulfamoylamino)methyl]benzene?
The IUPAC name of 3-bromo-1-(4-fluorophenyl)indazole-4-carboxylic acid;1-methyl-4-[(sulfamoylamino)methyl]benzene (CID 66917057) is 3-bromo-1-(4-fluorophenyl)indazole-4-carboxylic acid;1-methyl-4-[(sulfamoylamino)methyl]benzene.
What is the SMILES notation for 3-bromo-1-(4-fluorophenyl)indazole-4-carboxylic acid;1-methyl-4-[(sulfamoylamino)methyl]benzene?
The canonical SMILES for 3-bromo-1-(4-fluorophenyl)indazole-4-carboxylic acid;1-methyl-4-[(sulfamoylamino)methyl]benzene is Cc1ccc(CNS(N)(=O)=O)cc1.O=C(O)c1cccc2c1c(Br)nn2-c1ccc(F)cc1.
What is the InChIKey of 3-bromo-1-(4-fluorophenyl)indazole-4-carboxylic acid;1-methyl-4-[(sulfamoylamino)methyl]benzene?
The InChIKey is ISOZMYOMWNGSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrFN2O2.C8H12N2O2S/c15-13-12-10(14(19)20)2-1-3-11(12)18(17-13)9-6-4-8(16)5-7-9;1-7-2-4-8(5-3-7)6-10-13(9,11)12/h1-7H,(H,19,20);2-5,10H,6H2,1H3,(H2,9,11,12).
What are the key properties of 3-bromo-1-(4-fluorophenyl)indazole-4-carboxylic acid;1-methyl-4-[(sulfamoylamino)methyl]benzene?
3-bromo-1-(4-fluorophenyl)indazole-4-carboxylic acid;1-methyl-4-[(sulfamoylamino)methyl]benzene has a molecular weight of 535.40 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-fluorophenyl)indazole-4-carboxylic acid;1-methyl-4-[(sulfamoylamino)methyl]benzene is sourced from PubChem (CID 66917057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).