3-(difluoromethyl)-5-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole

C21H22F3N3O3S — CID 118181413

IUPAC3-(difluoromethyl)-5-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole
SMILESCOc1ccc(S(=O)(=O)n2cc(C(F)F)c3cc(F)ccc32)cc1N1CCN(C)CC1
InChIInChI=1S/C21H22F3N3O3S/c1-25-7-9-26(10-8-25)19-12-15(4-6-20(19)30-2)31(28,29)27-13-17(21(23)24)16-11-14(22)3-5-18(16)27/h3-6,11-13,21H,7-10H2,1-2H3
InChIKeyNNVIUQRWRMIXME-UHFFFAOYSA-N
MW453.49 g/mol
LogP3.72
Rot. Bonds5

About 3-(difluoromethyl)-5-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole

3-(difluoromethyl)-5-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole (PubChem CID 118181413) has the molecular formula C21H22F3N3O3S and a molecular weight of 453.49 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole.

Molecular Properties

Compound Name3-(difluoromethyl)-5-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole
PubChem CID118181413
Molecular FormulaC21H22F3N3O3S
Molecular Weight453.49 g/mol
Exact Mass453.13
IUPAC Name3-(difluoromethyl)-5-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole
SMILESCOc1ccc(S(=O)(=O)n2cc(C(F)F)c3cc(F)ccc32)cc1N1CCN(C)CC1
InChIInChI=1S/C21H22F3N3O3S/c1-25-7-9-26(10-8-25)19-12-15(4-6-20(19)30-2)31(28,29)27-13-17(21(23)24)16-11-14(22)3-5-18(16)27/h3-6,11-13,21H,7-10H2,1-2H3
InChIKeyNNVIUQRWRMIXME-UHFFFAOYSA-N
XLogP3.72
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole?
The IUPAC name of 3-(difluoromethyl)-5-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole (CID 118181413) is 3-(difluoromethyl)-5-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole.
What is the SMILES notation for 3-(difluoromethyl)-5-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole?
The canonical SMILES for 3-(difluoromethyl)-5-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole is COc1ccc(S(=O)(=O)n2cc(C(F)F)c3cc(F)ccc32)cc1N1CCN(C)CC1.
What is the InChIKey of 3-(difluoromethyl)-5-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole?
The InChIKey is NNVIUQRWRMIXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3S/c1-25-7-9-26(10-8-25)19-12-15(4-6-20(19)30-2)31(28,29)27-13-17(21(23)24)16-11-14(22)3-5-18(16)27/h3-6,11-13,21H,7-10H2,1-2H3.
What are the key properties of 3-(difluoromethyl)-5-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole?
3-(difluoromethyl)-5-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole has a molecular weight of 453.49 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-fluoro-1-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonylindole is sourced from PubChem (CID 118181413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).