6-chloro-2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]benzenesulfonamide

C19H22ClN5O4S — CID 135458375

About 6-chloro-2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]benzenesulfonamide

6-chloro-2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]benzenesulfonamide (PubChem CID 135458375) has the molecular formula C19H22ClN5O4S and a molecular weight of 451.94 g/mol. Its IUPAC name is 6-chloro-2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 6-chloro-2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]benzenesulfonamide
• PubChem CID: 135458375
• Molecular Formula: C19H22ClN5O4S
• Molecular Weight: 451.94 g/mol
• Exact Mass: 451.11
• IUPAC Name: 6-chloro-2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]benzenesulfonamide
• SMILES: CC[C@@H](Nc1nonc1Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1O)c1ccccc1
• InChI: InChI=1S/C19H22ClN5O4S/c1-4-14(12-8-6-5-7-9-12)21-18-19(24-29-23-18)22-15-11-10-13(20)17(16(15)26)30(27,28)25(2)3/h5-11,14,26H,4H2,1-3H3,(H,21,23)(H,22,24)/t14-/m1/s1
• InChIKey: MFTDTFHWTLMBLX-CQSZACIVSA-N
• XLogP: 3.99
• TPSA: 120.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.94
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]benzenesulfonamide?

The IUPAC name of 6-chloro-2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]benzenesulfonamide (CID 135458375) is 6-chloro-2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]benzenesulfonamide.

What is the SMILES notation for 6-chloro-2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]benzenesulfonamide?

The canonical SMILES for 6-chloro-2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]benzenesulfonamide is CC[C@@H](Nc1nonc1Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1O)c1ccccc1.

What is the InChIKey of 6-chloro-2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]benzenesulfonamide?

The InChIKey is MFTDTFHWTLMBLX-CQSZACIVSA-N. The full InChI is InChI=1S/C19H22ClN5O4S/c1-4-14(12-8-6-5-7-9-12)21-18-19(24-29-23-18)22-15-11-10-13(20)17(16(15)26)30(27,28)25(2)3/h5-11,14,26H,4H2,1-3H3,(H,21,23)(H,22,24)/t14-/m1/s1.

What are the key properties of 6-chloro-2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]benzenesulfonamide?

6-chloro-2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]benzenesulfonamide has a molecular weight of 451.94 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-hydroxy-N,N-dimethyl-3-[[4-[[(1R)-1-phenylpropyl]amino]-1,2,5-oxadiazol-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 135458375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).