6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindazole

C19H19BrF2N4O3S — CID 118181450

IUPAC6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindazole
SMILESCOc1ccc(S(=O)(=O)n2nc(C(F)F)c3ccc(Br)cc32)cc1N1CCNCC1
InChIInChI=1S/C19H19BrF2N4O3S/c1-29-17-5-3-13(11-16(17)25-8-6-23-7-9-25)30(27,28)26-15-10-12(20)2-4-14(15)18(24-26)19(21)22/h2-5,10-11,19,23H,6-9H2,1H3
InChIKeyXACXKXHKYIVBJW-UHFFFAOYSA-N
MW501.35 g/mol
LogP3.39
Rot. Bonds5

About 6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindazole

6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindazole (PubChem CID 118181450) has the molecular formula C19H19BrF2N4O3S and a molecular weight of 501.35 g/mol. Its IUPAC name is 6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindazole.

Molecular Properties

Compound Name6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindazole
PubChem CID118181450
Molecular FormulaC19H19BrF2N4O3S
Molecular Weight501.35 g/mol
Exact Mass500.03
IUPAC Name6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindazole
SMILESCOc1ccc(S(=O)(=O)n2nc(C(F)F)c3ccc(Br)cc32)cc1N1CCNCC1
InChIInChI=1S/C19H19BrF2N4O3S/c1-29-17-5-3-13(11-16(17)25-8-6-23-7-9-25)30(27,28)26-15-10-12(20)2-4-14(15)18(24-26)19(21)22/h2-5,10-11,19,23H,6-9H2,1H3
InChIKeyXACXKXHKYIVBJW-UHFFFAOYSA-N
XLogP3.39
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(difluoromethyl)-6-fluoro-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindazole
CID 122520147
6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole
CID 122520136
4-fluoro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole
CID 118181436
6-bromo-1-(4-methoxy-3-morpholin-4-ylphenyl)sulfonylindole-3-carbaldehyde
CID 118173777
N-[5-bromo-2-(2,2-difluoroethanimidoyl)phenyl]-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
CID 155371429
6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-4-ylphenyl)sulfonylindole
CID 118181457
2-[6-fluoro-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindol-3-yl]-N,N-dimethylethanamine
CID 141378699
N-[2-(difluoromethoxy)phenyl]-N-ethyl-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
CID 56653784
6-bromo-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole
CID 118181432
1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindole-3-carbonitrile
CID 118181405
1-(5-bromo-2-methoxyphenyl)sulfonyl-4-piperazin-1-ylbenzimidazole
CID 46202755
3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonyl-6-methylindole
CID 122520140

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindazole?
The IUPAC name of 6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindazole (CID 118181450) is 6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindazole.
What is the SMILES notation for 6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindazole?
The canonical SMILES for 6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindazole is COc1ccc(S(=O)(=O)n2nc(C(F)F)c3ccc(Br)cc32)cc1N1CCNCC1.
What is the InChIKey of 6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindazole?
The InChIKey is XACXKXHKYIVBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrF2N4O3S/c1-29-17-5-3-13(11-16(17)25-8-6-23-7-9-25)30(27,28)26-15-10-12(20)2-4-14(15)18(24-26)19(21)22/h2-5,10-11,19,23H,6-9H2,1H3.
What are the key properties of 6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindazole?
6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindazole has a molecular weight of 501.35 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonylindazole is sourced from PubChem (CID 118181450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).