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

C21H21F4N5O3S — CID 126508859

IUPACN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)-4-methylpiperazine-1-sulfonamide
SMILESCN1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2cccc(F)c2)CC1
InChIInChI=1S/C21H21F4N5O3S/c1-28-7-9-29(10-8-28)34(31,32)30(17-4-2-3-16(22)12-17)13-15-6-5-14(11-18(15)23)20-26-27-21(33-20)19(24)25/h2-6,11-12,19H,7-10,13H2,1H3
InChIKeyXVWLGCIZTWYAEV-UHFFFAOYSA-N
MW499.49 g/mol
LogP3.45
Rot. Bonds7

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

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)-4-methylpiperazine-1-sulfonamide (PubChem CID 126508859) has the molecular formula C21H21F4N5O3S and a molecular weight of 499.49 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)-4-methylpiperazine-1-sulfonamide.

Molecular Properties

Compound NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)-4-methylpiperazine-1-sulfonamide
PubChem CID126508859
Molecular FormulaC21H21F4N5O3S
Molecular Weight499.49 g/mol
Exact Mass499.13
IUPAC NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)-4-methylpiperazine-1-sulfonamide
SMILESCN1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2cccc(F)c2)CC1
InChIInChI=1S/C21H21F4N5O3S/c1-28-7-9-29(10-8-28)34(31,32)30(17-4-2-3-16(22)12-17)13-15-6-5-14(11-18(15)23)20-26-27-21(33-20)19(24)25/h2-6,11-12,19H,7-10,13H2,1H3
InChIKeyXVWLGCIZTWYAEV-UHFFFAOYSA-N
XLogP3.45
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]-N-(3-fluorophenyl)-4-methylpiperazine-1-sulfonamide?
The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)-4-methylpiperazine-1-sulfonamide (CID 126508859) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)-4-methylpiperazine-1-sulfonamide.
What is the SMILES notation for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)-4-methylpiperazine-1-sulfonamide?
The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)-4-methylpiperazine-1-sulfonamide is CN1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2cccc(F)c2)CC1.
What is the InChIKey of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)-4-methylpiperazine-1-sulfonamide?
The InChIKey is XVWLGCIZTWYAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N5O3S/c1-28-7-9-29(10-8-28)34(31,32)30(17-4-2-3-16(22)12-17)13-15-6-5-14(11-18(15)23)20-26-27-21(33-20)19(24)25/h2-6,11-12,19H,7-10,13H2,1H3.
What are the key properties of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)-4-methylpiperazine-1-sulfonamide?
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)-4-methylpiperazine-1-sulfonamide has a molecular weight of 499.49 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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]-N-(3-fluorophenyl)-4-methylpiperazine-1-sulfonamide is sourced from PubChem (CID 126508859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).