1-(benzenesulfonyl)-3-(difluoromethyl)-4-piperidin-1-ylindole;1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole;1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole;3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-4-piperidin-1-ylindole

C80H77BrClF9N8O8S4 — CID 158620435

IUPAC1-(benzenesulfonyl)-3-(difluoromethyl)-4-piperidin-1-ylindole;1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole;1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole;3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-4-piperidin-1-ylindole
SMILESO=S(=O)(c1ccccc1)n1cc(C(F)F)c2c(N3CCCCC3)cccc21.O=S(=O)(c1ccccc1Br)n1cc(C(F)F)c2c(N3CCCCC3)cccc21.O=S(=O)(c1ccccc1Cl)n1cc(C(F)F)c2c(N3CCCCC3)cccc21.O=S(=O)(c1ccccc1F)n1cc(C(F)F)c2c(N3CCCCC3)cccc21
InChIInChI=1S/C20H19BrF2N2O2S.C20H19ClF2N2O2S.C20H19F3N2O2S.C20H20F2N2O2S/c3*21-15-7-2-3-10-18(15)28(26,27)25-13-14(20(22)23)19-16(8-6-9-17(19)25)24-11-4-1-5-12-24;21-20(22)16-14-24(27(25,26)15-8-3-1-4-9-15)18-11-7-10-17(19(16)18)23-12-5-2-6-13-23/h3*2-3,6-10,13,20H,1,4-5,11-12H2;1,3-4,7-11,14,20H,2,5-6,12-13H2
InChIKeyHXXRMDHYJSOJHU-UHFFFAOYSA-N
MW1693.15 g/mol
LogP20.78
Rot. Bonds16

About 1-(benzenesulfonyl)-3-(difluoromethyl)-4-piperidin-1-ylindole;1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole;1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole;3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-4-piperidin-1-ylindole

1-(benzenesulfonyl)-3-(difluoromethyl)-4-piperidin-1-ylindole;1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole;1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole;3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-4-piperidin-1-ylindole (PubChem CID 158620435) has the molecular formula C80H77BrClF9N8O8S4 and a molecular weight of 1693.15 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(difluoromethyl)-4-piperidin-1-ylindole;1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole;1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole;3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-4-piperidin-1-ylindole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(difluoromethyl)-4-piperidin-1-ylindole;1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole;1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole;3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-4-piperidin-1-ylindole
PubChem CID158620435
Molecular FormulaC80H77BrClF9N8O8S4
Molecular Weight1693.15 g/mol
Exact Mass1690.35
IUPAC Name1-(benzenesulfonyl)-3-(difluoromethyl)-4-piperidin-1-ylindole;1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole;1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole;3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-4-piperidin-1-ylindole
SMILESO=S(=O)(c1ccccc1)n1cc(C(F)F)c2c(N3CCCCC3)cccc21.O=S(=O)(c1ccccc1Br)n1cc(C(F)F)c2c(N3CCCCC3)cccc21.O=S(=O)(c1ccccc1Cl)n1cc(C(F)F)c2c(N3CCCCC3)cccc21.O=S(=O)(c1ccccc1F)n1cc(C(F)F)c2c(N3CCCCC3)cccc21
InChIInChI=1S/C20H19BrF2N2O2S.C20H19ClF2N2O2S.C20H19F3N2O2S.C20H20F2N2O2S/c3*21-15-7-2-3-10-18(15)28(26,27)25-13-14(20(22)23)19-16(8-6-9-17(19)25)24-11-4-1-5-12-24;21-20(22)16-14-24(27(25,26)15-8-3-1-4-9-15)18-11-7-10-17(19(16)18)23-12-5-2-6-13-23/h3*2-3,6-10,13,20H,1,4-5,11-12H2;1,3-4,7-11,14,20H,2,5-6,12-13H2
InChIKeyHXXRMDHYJSOJHU-UHFFFAOYSA-N
XLogP20.78
TPSA169.24 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001693.15
LogP ≤ 520.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(difluoromethyl)-4-piperidin-1-ylindole;1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole;1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole;3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-4-piperidin-1-ylindole?
The IUPAC name of 1-(benzenesulfonyl)-3-(difluoromethyl)-4-piperidin-1-ylindole;1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole;1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole;3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-4-piperidin-1-ylindole (CID 158620435) is 1-(benzenesulfonyl)-3-(difluoromethyl)-4-piperidin-1-ylindole;1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole;1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole;3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-4-piperidin-1-ylindole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(difluoromethyl)-4-piperidin-1-ylindole;1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole;1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole;3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-4-piperidin-1-ylindole?
The canonical SMILES for 1-(benzenesulfonyl)-3-(difluoromethyl)-4-piperidin-1-ylindole;1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole;1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole;3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-4-piperidin-1-ylindole is O=S(=O)(c1ccccc1)n1cc(C(F)F)c2c(N3CCCCC3)cccc21.O=S(=O)(c1ccccc1Br)n1cc(C(F)F)c2c(N3CCCCC3)cccc21.O=S(=O)(c1ccccc1Cl)n1cc(C(F)F)c2c(N3CCCCC3)cccc21.O=S(=O)(c1ccccc1F)n1cc(C(F)F)c2c(N3CCCCC3)cccc21.
What is the InChIKey of 1-(benzenesulfonyl)-3-(difluoromethyl)-4-piperidin-1-ylindole;1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole;1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole;3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-4-piperidin-1-ylindole?
The InChIKey is HXXRMDHYJSOJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF2N2O2S.C20H19ClF2N2O2S.C20H19F3N2O2S.C20H20F2N2O2S/c3*21-15-7-2-3-10-18(15)28(26,27)25-13-14(20(22)23)19-16(8-6-9-17(19)25)24-11-4-1-5-12-24;21-20(22)16-14-24(27(25,26)15-8-3-1-4-9-15)18-11-7-10-17(19(16)18)23-12-5-2-6-13-23/h3*2-3,6-10,13,20H,1,4-5,11-12H2;1,3-4,7-11,14,20H,2,5-6,12-13H2.
What are the key properties of 1-(benzenesulfonyl)-3-(difluoromethyl)-4-piperidin-1-ylindole;1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole;1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole;3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-4-piperidin-1-ylindole?
1-(benzenesulfonyl)-3-(difluoromethyl)-4-piperidin-1-ylindole;1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole;1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole;3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-4-piperidin-1-ylindole has a molecular weight of 1693.15 g/mol, XLogP of 20.78, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(difluoromethyl)-4-piperidin-1-ylindole;1-(2-bromophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole;1-(2-chlorophenyl)sulfonyl-3-(difluoromethyl)-4-piperidin-1-ylindole;3-(difluoromethyl)-1-(2-fluorophenyl)sulfonyl-4-piperidin-1-ylindole is sourced from PubChem (CID 158620435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).