3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole

C21H23F2N3O2S — CID 126754890

IUPAC3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole
SMILESCc1cccc(S(=O)(=O)n2cc(C(F)F)c3c(N4CCN(C)CC4)cccc32)c1
InChIInChI=1S/C21H23F2N3O2S/c1-15-5-3-6-16(13-15)29(27,28)26-14-17(21(22)23)20-18(7-4-8-19(20)26)25-11-9-24(2)10-12-25/h3-8,13-14,21H,9-12H2,1-2H3
InChIKeyDFXWDPGTYHYNOD-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.88
Rot. Bonds4

About 3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole

3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole (PubChem CID 126754890) has the molecular formula C21H23F2N3O2S and a molecular weight of 419.50 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole.

Molecular Properties

Compound Name3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole
PubChem CID126754890
Molecular FormulaC21H23F2N3O2S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole
SMILESCc1cccc(S(=O)(=O)n2cc(C(F)F)c3c(N4CCN(C)CC4)cccc32)c1
InChIInChI=1S/C21H23F2N3O2S/c1-15-5-3-6-16(13-15)29(27,28)26-14-17(21(22)23)20-18(7-4-8-19(20)26)25-11-9-24(2)10-12-25/h3-8,13-14,21H,9-12H2,1-2H3
InChIKeyDFXWDPGTYHYNOD-UHFFFAOYSA-N
XLogP3.88
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole?
The IUPAC name of 3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole (CID 126754890) is 3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole.
What is the SMILES notation for 3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole?
The canonical SMILES for 3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole is Cc1cccc(S(=O)(=O)n2cc(C(F)F)c3c(N4CCN(C)CC4)cccc32)c1.
What is the InChIKey of 3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole?
The InChIKey is DFXWDPGTYHYNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O2S/c1-15-5-3-6-16(13-15)29(27,28)26-14-17(21(22)23)20-18(7-4-8-19(20)26)25-11-9-24(2)10-12-25/h3-8,13-14,21H,9-12H2,1-2H3.
What are the key properties of 3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole?
3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole has a molecular weight of 419.50 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-(3-methylphenyl)sulfonyl-4-(4-methylpiperazin-1-yl)indole is sourced from PubChem (CID 126754890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).