3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1-methyl-2,5-dioxopyrrol-3-yl]amino]-N,N-diethyl-2-hydroxybenzenesulfonamide

C27H34N4O7S — CID 10187795

About 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1-methyl-2,5-dioxopyrrol-3-yl]amino]-N,N-diethyl-2-hydroxybenzenesulfonamide

3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1-methyl-2,5-dioxopyrrol-3-yl]amino]-N,N-diethyl-2-hydroxybenzenesulfonamide (PubChem CID 10187795) has the molecular formula C27H34N4O7S and a molecular weight of 558.66 g/mol. Its IUPAC name is 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1-methyl-2,5-dioxopyrrol-3-yl]amino]-N,N-diethyl-2-hydroxybenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1-methyl-2,5-dioxopyrrol-3-yl]amino]-N,N-diethyl-2-hydroxybenzenesulfonamide
• PubChem CID: 10187795
• Molecular Formula: C27H34N4O7S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.21
• IUPAC Name: 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1-methyl-2,5-dioxopyrrol-3-yl]amino]-N,N-diethyl-2-hydroxybenzenesulfonamide
• SMILES: CCN(CC)S(=O)(=O)c1cccc(NC2=C(N[C@@H](c3ccc4c(c3)OCO4)C(C)(C)C)C(=O)N(C)C2=O)c1O
• InChI: InChI=1S/C27H34N4O7S/c1-7-31(8-2)39(35,36)20-11-9-10-17(23(20)32)28-21-22(26(34)30(6)25(21)33)29-24(27(3,4)5)16-12-13-18-19(14-16)38-15-37-18/h9-14,24,28-29,32H,7-8,15H2,1-6H3/t24-/m0/s1
• InChIKey: JSVNZRRCBRXJKX-DEOSSOPVSA-N
• XLogP: 3.15
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1-methyl-2,5-dioxopyrrol-3-yl]amino]-N,N-diethyl-2-hydroxybenzenesulfonamide?

The IUPAC name of 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1-methyl-2,5-dioxopyrrol-3-yl]amino]-N,N-diethyl-2-hydroxybenzenesulfonamide (CID 10187795) is 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1-methyl-2,5-dioxopyrrol-3-yl]amino]-N,N-diethyl-2-hydroxybenzenesulfonamide.

What is the SMILES notation for 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1-methyl-2,5-dioxopyrrol-3-yl]amino]-N,N-diethyl-2-hydroxybenzenesulfonamide?

The canonical SMILES for 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1-methyl-2,5-dioxopyrrol-3-yl]amino]-N,N-diethyl-2-hydroxybenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(NC2=C(N[C@@H](c3ccc4c(c3)OCO4)C(C)(C)C)C(=O)N(C)C2=O)c1O.

What is the InChIKey of 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1-methyl-2,5-dioxopyrrol-3-yl]amino]-N,N-diethyl-2-hydroxybenzenesulfonamide?

The InChIKey is JSVNZRRCBRXJKX-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H34N4O7S/c1-7-31(8-2)39(35,36)20-11-9-10-17(23(20)32)28-21-22(26(34)30(6)25(21)33)29-24(27(3,4)5)16-12-13-18-19(14-16)38-15-37-18/h9-14,24,28-29,32H,7-8,15H2,1-6H3/t24-/m0/s1.

What are the key properties of 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1-methyl-2,5-dioxopyrrol-3-yl]amino]-N,N-diethyl-2-hydroxybenzenesulfonamide?

3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1-methyl-2,5-dioxopyrrol-3-yl]amino]-N,N-diethyl-2-hydroxybenzenesulfonamide has a molecular weight of 558.66 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]amino]-1-methyl-2,5-dioxopyrrol-3-yl]amino]-N,N-diethyl-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 10187795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).