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

C21H22N4O3S — CID 130448673

IUPAC4-[(1R,3R)-3-[5-(2-cyclopropyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
SMILESCC1(C)[C@H](c2ccc(S(N)(=O)=O)cc2)[C@H]1c1nnc(-c2cccnc2C2CC2)o1
InChIInChI=1S/C21H22N4O3S/c1-21(2)16(12-7-9-14(10-8-12)29(22,26)27)17(21)20-25-24-19(28-20)15-4-3-11-23-18(15)13-5-6-13/h3-4,7-11,13,16-17H,5-6H2,1-2H3,(H2,22,26,27)/t16-,17+/m1/s1
InChIKeyJAEWCQBLGAZCAG-SJORKVTESA-N
MW410.50 g/mol
LogP3.56
Rot. Bonds5

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

4-[(1R,3R)-3-[5-(2-cyclopropyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide (PubChem CID 130448673) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-[(1R,3R)-3-[5-(2-cyclopropyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1R,3R)-3-[5-(2-cyclopropyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
PubChem CID130448673
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name4-[(1R,3R)-3-[5-(2-cyclopropyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide
SMILESCC1(C)[C@H](c2ccc(S(N)(=O)=O)cc2)[C@H]1c1nnc(-c2cccnc2C2CC2)o1
InChIInChI=1S/C21H22N4O3S/c1-21(2)16(12-7-9-14(10-8-12)29(22,26)27)17(21)20-25-24-19(28-20)15-4-3-11-23-18(15)13-5-6-13/h3-4,7-11,13,16-17H,5-6H2,1-2H3,(H2,22,26,27)/t16-,17+/m1/s1
InChIKeyJAEWCQBLGAZCAG-SJORKVTESA-N
XLogP3.56
TPSA111.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3R)-3-[5-(2-cyclopropyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The IUPAC name of 4-[(1R,3R)-3-[5-(2-cyclopropyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide (CID 130448673) is 4-[(1R,3R)-3-[5-(2-cyclopropyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1R,3R)-3-[5-(2-cyclopropyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The canonical SMILES for 4-[(1R,3R)-3-[5-(2-cyclopropyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide is CC1(C)[C@H](c2ccc(S(N)(=O)=O)cc2)[C@H]1c1nnc(-c2cccnc2C2CC2)o1.
What is the InChIKey of 4-[(1R,3R)-3-[5-(2-cyclopropyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The InChIKey is JAEWCQBLGAZCAG-SJORKVTESA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-21(2)16(12-7-9-14(10-8-12)29(22,26)27)17(21)20-25-24-19(28-20)15-4-3-11-23-18(15)13-5-6-13/h3-4,7-11,13,16-17H,5-6H2,1-2H3,(H2,22,26,27)/t16-,17+/m1/s1.
What are the key properties of 4-[(1R,3R)-3-[5-(2-cyclopropyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
4-[(1R,3R)-3-[5-(2-cyclopropyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide has a molecular weight of 410.50 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3R)-3-[5-(2-cyclopropyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]-2,2-dimethylcyclopropyl]benzenesulfonamide is sourced from PubChem (CID 130448673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).