(3S,5R)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-ethyl-3,5-dimethyl-N-phenylpiperazine-1-sulfonamide

C23H28F2N6O3S — CID 126509209

IUPAC(3S,5R)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-ethyl-3,5-dimethyl-N-phenylpiperazine-1-sulfonamide
SMILESCCN1[C@H](C)CN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c2ccccc2)C[C@@H]1C
InChIInChI=1S/C23H28F2N6O3S/c1-4-30-16(2)13-29(14-17(30)3)35(32,33)31(20-8-6-5-7-9-20)15-19-11-10-18(12-26-19)22-27-28-23(34-22)21(24)25/h5-12,16-17,21H,4,13-15H2,1-3H3/t16-,17+
InChIKeyMPQLERWNCCSZSP-CALCHBBNSA-N
MW506.58 g/mol
LogP3.74
Rot. Bonds8

About (3S,5R)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-ethyl-3,5-dimethyl-N-phenylpiperazine-1-sulfonamide

(3S,5R)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-ethyl-3,5-dimethyl-N-phenylpiperazine-1-sulfonamide (PubChem CID 126509209) has the molecular formula C23H28F2N6O3S and a molecular weight of 506.58 g/mol. Its IUPAC name is (3S,5R)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-ethyl-3,5-dimethyl-N-phenylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name(3S,5R)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-ethyl-3,5-dimethyl-N-phenylpiperazine-1-sulfonamide
PubChem CID126509209
Molecular FormulaC23H28F2N6O3S
Molecular Weight506.58 g/mol
Exact Mass506.19
IUPAC Name(3S,5R)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-ethyl-3,5-dimethyl-N-phenylpiperazine-1-sulfonamide
SMILESCCN1[C@H](C)CN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c2ccccc2)C[C@@H]1C
InChIInChI=1S/C23H28F2N6O3S/c1-4-30-16(2)13-29(14-17(30)3)35(32,33)31(20-8-6-5-7-9-20)15-19-11-10-18(12-26-19)22-27-28-23(34-22)21(24)25/h5-12,16-17,21H,4,13-15H2,1-3H3/t16-,17+
InChIKeyMPQLERWNCCSZSP-CALCHBBNSA-N
XLogP3.74
TPSA95.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3S,5R)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-ethyl-3,5-dimethyl-N-phenylpiperazine-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-ethyl-3,5-dimethyl-N-phenylpiperazine-1-sulfonamide?
The IUPAC name of (3S,5R)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-ethyl-3,5-dimethyl-N-phenylpiperazine-1-sulfonamide (CID 126509209) is (3S,5R)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-ethyl-3,5-dimethyl-N-phenylpiperazine-1-sulfonamide.
What is the SMILES notation for (3S,5R)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-ethyl-3,5-dimethyl-N-phenylpiperazine-1-sulfonamide?
The canonical SMILES for (3S,5R)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-ethyl-3,5-dimethyl-N-phenylpiperazine-1-sulfonamide is CCN1[C@H](C)CN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c2ccccc2)C[C@@H]1C.
What is the InChIKey of (3S,5R)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-ethyl-3,5-dimethyl-N-phenylpiperazine-1-sulfonamide?
The InChIKey is MPQLERWNCCSZSP-CALCHBBNSA-N. The full InChI is InChI=1S/C23H28F2N6O3S/c1-4-30-16(2)13-29(14-17(30)3)35(32,33)31(20-8-6-5-7-9-20)15-19-11-10-18(12-26-19)22-27-28-23(34-22)21(24)25/h5-12,16-17,21H,4,13-15H2,1-3H3/t16-,17+.
What are the key properties of (3S,5R)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-ethyl-3,5-dimethyl-N-phenylpiperazine-1-sulfonamide?
(3S,5R)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-ethyl-3,5-dimethyl-N-phenylpiperazine-1-sulfonamide has a molecular weight of 506.58 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-4-ethyl-3,5-dimethyl-N-phenylpiperazine-1-sulfonamide is sourced from PubChem (CID 126509209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).