3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-6-methylindole

C22H25F2N3O3S — CID 122520138

IUPAC3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-6-methylindole
SMILESCOc1ccc(S(=O)(=O)n2cc(C(F)F)c3ccc(C)cc32)cc1N1CCN(C)CC1
InChIInChI=1S/C22H25F2N3O3S/c1-15-4-6-17-18(22(23)24)14-27(19(17)12-15)31(28,29)16-5-7-21(30-3)20(13-16)26-10-8-25(2)9-11-26/h4-7,12-14,22H,8-11H2,1-3H3
InChIKeyQGHSERRXQWPSNP-UHFFFAOYSA-N
MW449.52 g/mol
LogP3.88
Rot. Bonds5

About 3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-6-methylindole

3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-6-methylindole (PubChem CID 122520138) has the molecular formula C22H25F2N3O3S and a molecular weight of 449.52 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-6-methylindole.

Molecular Properties

Compound Name3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-6-methylindole
PubChem CID122520138
Molecular FormulaC22H25F2N3O3S
Molecular Weight449.52 g/mol
Exact Mass449.16
IUPAC Name3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-6-methylindole
SMILESCOc1ccc(S(=O)(=O)n2cc(C(F)F)c3ccc(C)cc32)cc1N1CCN(C)CC1
InChIInChI=1S/C22H25F2N3O3S/c1-15-4-6-17-18(22(23)24)14-27(19(17)12-15)31(28,29)16-5-7-21(30-3)20(13-16)26-10-8-25(2)9-11-26/h4-7,12-14,22H,8-11H2,1-3H3
InChIKeyQGHSERRXQWPSNP-UHFFFAOYSA-N
XLogP3.88
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonyl-6-methylindole
CID 122520140
6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole
CID 122520136
1-[3-(4-cyclopropylpiperazin-1-yl)-4-methoxyphenyl]sulfonyl-3-(difluoromethyl)-6-methylindole;5,6-dichloro-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole;3-(difluoromethyl)-5,6-difluoro-1-(4-methoxy-3-piperidin-1-ylphenyl)sulfonylindole;3-(difluoromethyl)-1-[3-(4-ethylpiperazin-1-yl)-4-methoxyphenyl]sulfonyl-6-methylindole
CID 158890769
3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole
CID 126754890
2,2,2-trichloro-1-[4-[5-[3-(difluoromethyl)-5-fluoroindol-1-yl]sulfonyl-2-methoxyphenyl]piperazin-1-yl]ethanone
CID 122506154
1-(2-methoxy-5-methylphenyl)-4-methylpiperazine
CID 20811370
6-bromo-1-(4-methoxy-3-morpholin-4-ylphenyl)sulfonylindole-3-carbaldehyde
CID 118173777
6-bromo-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole
CID 118181432
1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole-5-carbonitrile
CID 118181439
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 18180115
2-[1-(4-methoxy-3-piperazin-1-ylphenyl)sulfonyl-5-methylindol-3-yl]-N,N-dimethylethanamine
CID 141378690
6-bromo-3-(difluoromethyl)-1-(4-methoxy-3-piperidin-4-ylphenyl)sulfonylindole
CID 118181457

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-6-methylindole?
The IUPAC name of 3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-6-methylindole (CID 122520138) is 3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-6-methylindole.
What is the SMILES notation for 3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-6-methylindole?
The canonical SMILES for 3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-6-methylindole is COc1ccc(S(=O)(=O)n2cc(C(F)F)c3ccc(C)cc32)cc1N1CCN(C)CC1.
What is the InChIKey of 3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-6-methylindole?
The InChIKey is QGHSERRXQWPSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O3S/c1-15-4-6-17-18(22(23)24)14-27(19(17)12-15)31(28,29)16-5-7-21(30-3)20(13-16)26-10-8-25(2)9-11-26/h4-7,12-14,22H,8-11H2,1-3H3.
What are the key properties of 3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-6-methylindole?
3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-6-methylindole has a molecular weight of 449.52 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-6-methylindole is sourced from PubChem (CID 122520138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).