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

C21H21F3N6O4S — CID 126508491

IUPAC4-acetyl-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-pyridin-3-ylpiperazine-1-sulfonamide
SMILESCC(=O)N1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2cccnc2)CC1
InChIInChI=1S/C21H21F3N6O4S/c1-14(31)28-7-9-29(10-8-28)35(32,33)30(17-3-2-6-25-12-17)13-16-5-4-15(11-18(16)22)20-26-27-21(34-20)19(23)24/h2-6,11-12,19H,7-10,13H2,1H3
InChIKeyKAIIUBGJMSFXRU-UHFFFAOYSA-N
MW510.50 g/mol
LogP2.62
Rot. Bonds7

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

4-acetyl-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-pyridin-3-ylpiperazine-1-sulfonamide (PubChem CID 126508491) has the molecular formula C21H21F3N6O4S and a molecular weight of 510.50 g/mol. Its IUPAC name is 4-acetyl-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-pyridin-3-ylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-pyridin-3-ylpiperazine-1-sulfonamide
PubChem CID126508491
Molecular FormulaC21H21F3N6O4S
Molecular Weight510.50 g/mol
Exact Mass510.13
IUPAC Name4-acetyl-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-pyridin-3-ylpiperazine-1-sulfonamide
SMILESCC(=O)N1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2cccnc2)CC1
InChIInChI=1S/C21H21F3N6O4S/c1-14(31)28-7-9-29(10-8-28)35(32,33)30(17-3-2-6-25-12-17)13-16-5-4-15(11-18(16)22)20-26-27-21(34-20)19(23)24/h2-6,11-12,19H,7-10,13H2,1H3
InChIKeyKAIIUBGJMSFXRU-UHFFFAOYSA-N
XLogP2.62
TPSA112.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.50
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-pyridin-3-ylpiperazine-1-sulfonamide?
The IUPAC name of 4-acetyl-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-pyridin-3-ylpiperazine-1-sulfonamide (CID 126508491) is 4-acetyl-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-pyridin-3-ylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-acetyl-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-pyridin-3-ylpiperazine-1-sulfonamide?
The canonical SMILES for 4-acetyl-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-pyridin-3-ylpiperazine-1-sulfonamide is CC(=O)N1CCN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2cccnc2)CC1.
What is the InChIKey of 4-acetyl-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-pyridin-3-ylpiperazine-1-sulfonamide?
The InChIKey is KAIIUBGJMSFXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O4S/c1-14(31)28-7-9-29(10-8-28)35(32,33)30(17-3-2-6-25-12-17)13-16-5-4-15(11-18(16)22)20-26-27-21(34-20)19(23)24/h2-6,11-12,19H,7-10,13H2,1H3.
What are the key properties of 4-acetyl-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-pyridin-3-ylpiperazine-1-sulfonamide?
4-acetyl-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-pyridin-3-ylpiperazine-1-sulfonamide has a molecular weight of 510.50 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-pyridin-3-ylpiperazine-1-sulfonamide is sourced from PubChem (CID 126508491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).