6-chloro-3-(difluoromethyl)-1-[4-methoxy-3-(4-propan-2-ylpiperazin-1-yl)phenyl]sulfonylindole

C23H26ClF2N3O3S — CID 118173718

IUPAC6-chloro-3-(difluoromethyl)-1-[4-methoxy-3-(4-propan-2-ylpiperazin-1-yl)phenyl]sulfonylindole
SMILESCOc1ccc(S(=O)(=O)n2cc(C(F)F)c3ccc(Cl)cc32)cc1N1CCN(C(C)C)CC1
InChIInChI=1S/C23H26ClF2N3O3S/c1-15(2)27-8-10-28(11-9-27)21-13-17(5-7-22(21)32-3)33(30,31)29-14-19(23(25)26)18-6-4-16(24)12-20(18)29/h4-7,12-15,23H,8-11H2,1-3H3
InChIKeyOXHFUXFBDKAVDY-UHFFFAOYSA-N
MW498.00 g/mol
LogP5.01
Rot. Bonds6

About 6-chloro-3-(difluoromethyl)-1-[4-methoxy-3-(4-propan-2-ylpiperazin-1-yl)phenyl]sulfonylindole

6-chloro-3-(difluoromethyl)-1-[4-methoxy-3-(4-propan-2-ylpiperazin-1-yl)phenyl]sulfonylindole (PubChem CID 118173718) has the molecular formula C23H26ClF2N3O3S and a molecular weight of 498.00 g/mol. Its IUPAC name is 6-chloro-3-(difluoromethyl)-1-[4-methoxy-3-(4-propan-2-ylpiperazin-1-yl)phenyl]sulfonylindole.

Molecular Properties

Compound Name6-chloro-3-(difluoromethyl)-1-[4-methoxy-3-(4-propan-2-ylpiperazin-1-yl)phenyl]sulfonylindole
PubChem CID118173718
Molecular FormulaC23H26ClF2N3O3S
Molecular Weight498.00 g/mol
Exact Mass497.14
IUPAC Name6-chloro-3-(difluoromethyl)-1-[4-methoxy-3-(4-propan-2-ylpiperazin-1-yl)phenyl]sulfonylindole
SMILESCOc1ccc(S(=O)(=O)n2cc(C(F)F)c3ccc(Cl)cc32)cc1N1CCN(C(C)C)CC1
InChIInChI=1S/C23H26ClF2N3O3S/c1-15(2)27-8-10-28(11-9-27)21-13-17(5-7-22(21)32-3)33(30,31)29-14-19(23(25)26)18-6-4-16(24)12-20(18)29/h4-7,12-15,23H,8-11H2,1-3H3
InChIKeyOXHFUXFBDKAVDY-UHFFFAOYSA-N
XLogP5.01
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.00
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(difluoromethyl)-1-[4-methoxy-3-(4-propan-2-ylpiperazin-1-yl)phenyl]sulfonylindole?
The IUPAC name of 6-chloro-3-(difluoromethyl)-1-[4-methoxy-3-(4-propan-2-ylpiperazin-1-yl)phenyl]sulfonylindole (CID 118173718) is 6-chloro-3-(difluoromethyl)-1-[4-methoxy-3-(4-propan-2-ylpiperazin-1-yl)phenyl]sulfonylindole.
What is the SMILES notation for 6-chloro-3-(difluoromethyl)-1-[4-methoxy-3-(4-propan-2-ylpiperazin-1-yl)phenyl]sulfonylindole?
The canonical SMILES for 6-chloro-3-(difluoromethyl)-1-[4-methoxy-3-(4-propan-2-ylpiperazin-1-yl)phenyl]sulfonylindole is COc1ccc(S(=O)(=O)n2cc(C(F)F)c3ccc(Cl)cc32)cc1N1CCN(C(C)C)CC1.
What is the InChIKey of 6-chloro-3-(difluoromethyl)-1-[4-methoxy-3-(4-propan-2-ylpiperazin-1-yl)phenyl]sulfonylindole?
The InChIKey is OXHFUXFBDKAVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF2N3O3S/c1-15(2)27-8-10-28(11-9-27)21-13-17(5-7-22(21)32-3)33(30,31)29-14-19(23(25)26)18-6-4-16(24)12-20(18)29/h4-7,12-15,23H,8-11H2,1-3H3.
What are the key properties of 6-chloro-3-(difluoromethyl)-1-[4-methoxy-3-(4-propan-2-ylpiperazin-1-yl)phenyl]sulfonylindole?
6-chloro-3-(difluoromethyl)-1-[4-methoxy-3-(4-propan-2-ylpiperazin-1-yl)phenyl]sulfonylindole has a molecular weight of 498.00 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(difluoromethyl)-1-[4-methoxy-3-(4-propan-2-ylpiperazin-1-yl)phenyl]sulfonylindole is sourced from PubChem (CID 118173718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).