4-[(1R,3R)-2,2-dimethyl-3-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide

C22H23N3O3S — CID 130448492

IUPAC4-[(1R,3R)-2,2-dimethyl-3-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide
SMILESCC1(C)[C@H](c2ccc(S(N)(=O)=O)cc2)[C@H]1c1nc(C2(c3ccccc3)CC2)no1
InChIInChI=1S/C22H23N3O3S/c1-21(2)17(14-8-10-16(11-9-14)29(23,26)27)18(21)19-24-20(25-28-19)22(12-13-22)15-6-4-3-5-7-15/h3-11,17-18H,12-13H2,1-2H3,(H2,23,26,27)/t17-,18+/m1/s1
InChIKeyKSHAYKMSDQSRMD-MSOLQXFVSA-N
MW409.51 g/mol
LogP3.70
Rot. Bonds5

About 4-[(1R,3R)-2,2-dimethyl-3-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide

4-[(1R,3R)-2,2-dimethyl-3-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide (PubChem CID 130448492) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 4-[(1R,3R)-2,2-dimethyl-3-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1R,3R)-2,2-dimethyl-3-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide
PubChem CID130448492
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name4-[(1R,3R)-2,2-dimethyl-3-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide
SMILESCC1(C)[C@H](c2ccc(S(N)(=O)=O)cc2)[C@H]1c1nc(C2(c3ccccc3)CC2)no1
InChIInChI=1S/C22H23N3O3S/c1-21(2)17(14-8-10-16(11-9-14)29(23,26)27)18(21)19-24-20(25-28-19)22(12-13-22)15-6-4-3-5-7-15/h3-11,17-18H,12-13H2,1-2H3,(H2,23,26,27)/t17-,18+/m1/s1
InChIKeyKSHAYKMSDQSRMD-MSOLQXFVSA-N
XLogP3.70
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3R)-2,2-dimethyl-3-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide?
The IUPAC name of 4-[(1R,3R)-2,2-dimethyl-3-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide (CID 130448492) is 4-[(1R,3R)-2,2-dimethyl-3-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1R,3R)-2,2-dimethyl-3-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide?
The canonical SMILES for 4-[(1R,3R)-2,2-dimethyl-3-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide is CC1(C)[C@H](c2ccc(S(N)(=O)=O)cc2)[C@H]1c1nc(C2(c3ccccc3)CC2)no1.
What is the InChIKey of 4-[(1R,3R)-2,2-dimethyl-3-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide?
The InChIKey is KSHAYKMSDQSRMD-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-21(2)17(14-8-10-16(11-9-14)29(23,26)27)18(21)19-24-20(25-28-19)22(12-13-22)15-6-4-3-5-7-15/h3-11,17-18H,12-13H2,1-2H3,(H2,23,26,27)/t17-,18+/m1/s1.
What are the key properties of 4-[(1R,3R)-2,2-dimethyl-3-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide?
4-[(1R,3R)-2,2-dimethyl-3-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide has a molecular weight of 409.51 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3R)-2,2-dimethyl-3-[3-(1-phenylcyclopropyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]benzenesulfonamide is sourced from PubChem (CID 130448492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).