N,N-diethyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]-3-hydroxythiophene-2-sulfonamide

C19H27N5O6S2 — CID 135968073

About N,N-diethyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]-3-hydroxythiophene-2-sulfonamide

N,N-diethyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]-3-hydroxythiophene-2-sulfonamide (PubChem CID 135968073) has the molecular formula C19H27N5O6S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is N,N-diethyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]-3-hydroxythiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N,N-diethyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]-3-hydroxythiophene-2-sulfonamide
• PubChem CID: 135968073
• Molecular Formula: C19H27N5O6S2
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.14
• IUPAC Name: N,N-diethyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]-3-hydroxythiophene-2-sulfonamide
• SMILES: CCN(CC)S(=O)(=O)c1scc(Nc2c(N[C@@H](c3ccco3)C(C)(C)C)no[n+]2[O-])c1O
• InChI: InChI=1S/C19H27N5O6S2/c1-6-23(7-2)32(27,28)18-14(25)12(11-31-18)20-17-16(22-30-24(17)26)21-15(19(3,4)5)13-9-8-10-29-13/h8-11,15,20,25H,6-7H2,1-5H3,(H,21,22)/t15-/m0/s1
• InChIKey: YBNBPDYSJMHRPK-HNNXBMFYSA-N
• XLogP: 3.64
• TPSA: 147.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]-3-hydroxythiophene-2-sulfonamide?

The IUPAC name of N,N-diethyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]-3-hydroxythiophene-2-sulfonamide (CID 135968073) is N,N-diethyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]-3-hydroxythiophene-2-sulfonamide.

What is the SMILES notation for N,N-diethyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]-3-hydroxythiophene-2-sulfonamide?

The canonical SMILES for N,N-diethyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]-3-hydroxythiophene-2-sulfonamide is CCN(CC)S(=O)(=O)c1scc(Nc2c(N[C@@H](c3ccco3)C(C)(C)C)no[n+]2[O-])c1O.

What is the InChIKey of N,N-diethyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]-3-hydroxythiophene-2-sulfonamide?

The InChIKey is YBNBPDYSJMHRPK-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27N5O6S2/c1-6-23(7-2)32(27,28)18-14(25)12(11-31-18)20-17-16(22-30-24(17)26)21-15(19(3,4)5)13-9-8-10-29-13/h8-11,15,20,25H,6-7H2,1-5H3,(H,21,22)/t15-/m0/s1.

What are the key properties of N,N-diethyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]-3-hydroxythiophene-2-sulfonamide?

N,N-diethyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]-3-hydroxythiophene-2-sulfonamide has a molecular weight of 485.59 g/mol, XLogP of 3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]-3-hydroxythiophene-2-sulfonamide is sourced from PubChem (CID 135968073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).