N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methylsulfonyl-N-pyridin-3-ylpiperazine-1-sulfonamide

C20H21F3N6O5S2 — CID 126508201

IUPACN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methylsulfonyl-N-pyridin-3-ylpiperazine-1-sulfonamide
SMILESCS(=O)(=O)N1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2cccnc2)CC1
InChIInChI=1S/C20H21F3N6O5S2/c1-35(30,31)27-7-9-28(10-8-27)36(32,33)29(16-3-2-6-24-12-16)13-15-5-4-14(11-17(15)21)19-25-26-20(34-19)18(22)23/h2-6,11-12,18H,7-10,13H2,1H3
InChIKeyJLDOROKNGUAQNN-UHFFFAOYSA-N
MW546.55 g/mol
LogP2.04
Rot. Bonds8

About N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methylsulfonyl-N-pyridin-3-ylpiperazine-1-sulfonamide

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methylsulfonyl-N-pyridin-3-ylpiperazine-1-sulfonamide (PubChem CID 126508201) has the molecular formula C20H21F3N6O5S2 and a molecular weight of 546.55 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methylsulfonyl-N-pyridin-3-ylpiperazine-1-sulfonamide.

Molecular Properties

Compound NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methylsulfonyl-N-pyridin-3-ylpiperazine-1-sulfonamide
PubChem CID126508201
Molecular FormulaC20H21F3N6O5S2
Molecular Weight546.55 g/mol
Exact Mass546.10
IUPAC NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methylsulfonyl-N-pyridin-3-ylpiperazine-1-sulfonamide
SMILESCS(=O)(=O)N1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2cccnc2)CC1
InChIInChI=1S/C20H21F3N6O5S2/c1-35(30,31)27-7-9-28(10-8-27)36(32,33)29(16-3-2-6-24-12-16)13-15-5-4-14(11-17(15)21)19-25-26-20(34-19)18(22)23/h2-6,11-12,18H,7-10,13H2,1H3
InChIKeyJLDOROKNGUAQNN-UHFFFAOYSA-N
XLogP2.04
TPSA129.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.55
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methylsulfonyl-N-pyridin-3-ylpiperazine-1-sulfonamide?
The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methylsulfonyl-N-pyridin-3-ylpiperazine-1-sulfonamide (CID 126508201) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methylsulfonyl-N-pyridin-3-ylpiperazine-1-sulfonamide.
What is the SMILES notation for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methylsulfonyl-N-pyridin-3-ylpiperazine-1-sulfonamide?
The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methylsulfonyl-N-pyridin-3-ylpiperazine-1-sulfonamide is CS(=O)(=O)N1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2cccnc2)CC1.
What is the InChIKey of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methylsulfonyl-N-pyridin-3-ylpiperazine-1-sulfonamide?
The InChIKey is JLDOROKNGUAQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O5S2/c1-35(30,31)27-7-9-28(10-8-27)36(32,33)29(16-3-2-6-24-12-16)13-15-5-4-14(11-17(15)21)19-25-26-20(34-19)18(22)23/h2-6,11-12,18H,7-10,13H2,1H3.
What are the key properties of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methylsulfonyl-N-pyridin-3-ylpiperazine-1-sulfonamide?
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methylsulfonyl-N-pyridin-3-ylpiperazine-1-sulfonamide has a molecular weight of 546.55 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methylsulfonyl-N-pyridin-3-ylpiperazine-1-sulfonamide is sourced from PubChem (CID 126508201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).