4-[(1S,3S)-2,2-dimethyl-3-[5-(2,3,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide

C19H16F3N3O3S — CID 130448691

IUPAC4-[(1S,3S)-2,2-dimethyl-3-[5-(2,3,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide
SMILESCC1(C)[C@@H](c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1noc(-c2c(F)ccc(F)c2F)n1
InChIInChI=1S/C19H16F3N3O3S/c1-19(2)14(9-3-5-10(6-4-9)29(23,26)27)15(19)17-24-18(28-25-17)13-11(20)7-8-12(21)16(13)22/h3-8,14-15H,1-2H3,(H2,23,26,27)/t14-,15+/m0/s1
InChIKeyUDEFPGKKYLPTNZ-LSDHHAIUSA-N
MW423.42 g/mol
LogP3.71
Rot. Bonds4

About 4-[(1S,3S)-2,2-dimethyl-3-[5-(2,3,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide

4-[(1S,3S)-2,2-dimethyl-3-[5-(2,3,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide (PubChem CID 130448691) has the molecular formula C19H16F3N3O3S and a molecular weight of 423.42 g/mol. Its IUPAC name is 4-[(1S,3S)-2,2-dimethyl-3-[5-(2,3,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1S,3S)-2,2-dimethyl-3-[5-(2,3,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide
PubChem CID130448691
Molecular FormulaC19H16F3N3O3S
Molecular Weight423.42 g/mol
Exact Mass423.09
IUPAC Name4-[(1S,3S)-2,2-dimethyl-3-[5-(2,3,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide
SMILESCC1(C)[C@@H](c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1noc(-c2c(F)ccc(F)c2F)n1
InChIInChI=1S/C19H16F3N3O3S/c1-19(2)14(9-3-5-10(6-4-9)29(23,26)27)15(19)17-24-18(28-25-17)13-11(20)7-8-12(21)16(13)22/h3-8,14-15H,1-2H3,(H2,23,26,27)/t14-,15+/m0/s1
InChIKeyUDEFPGKKYLPTNZ-LSDHHAIUSA-N
XLogP3.71
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3S)-2,2-dimethyl-3-[5-(2,3,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide?
The IUPAC name of 4-[(1S,3S)-2,2-dimethyl-3-[5-(2,3,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide (CID 130448691) is 4-[(1S,3S)-2,2-dimethyl-3-[5-(2,3,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1S,3S)-2,2-dimethyl-3-[5-(2,3,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide?
The canonical SMILES for 4-[(1S,3S)-2,2-dimethyl-3-[5-(2,3,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide is CC1(C)[C@@H](c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1noc(-c2c(F)ccc(F)c2F)n1.
What is the InChIKey of 4-[(1S,3S)-2,2-dimethyl-3-[5-(2,3,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide?
The InChIKey is UDEFPGKKYLPTNZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H16F3N3O3S/c1-19(2)14(9-3-5-10(6-4-9)29(23,26)27)15(19)17-24-18(28-25-17)13-11(20)7-8-12(21)16(13)22/h3-8,14-15H,1-2H3,(H2,23,26,27)/t14-,15+/m0/s1.
What are the key properties of 4-[(1S,3S)-2,2-dimethyl-3-[5-(2,3,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide?
4-[(1S,3S)-2,2-dimethyl-3-[5-(2,3,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide has a molecular weight of 423.42 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3S)-2,2-dimethyl-3-[5-(2,3,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]benzenesulfonamide is sourced from PubChem (CID 130448691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).