4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide

C22H31N5O4S3 — CID 59433895

About 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide

4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide (PubChem CID 59433895) has the molecular formula C22H31N5O4S3 and a molecular weight of 525.72 g/mol. Its IUPAC name is 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide
• PubChem CID: 59433895
• Molecular Formula: C22H31N5O4S3
• Molecular Weight: 525.72 g/mol
• Exact Mass: 525.15
• IUPAC Name: 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide
• SMILES: CCN(CC)S(=O)(=O)c1sc(C)c(NC2=NS(=O)N=C2N[C@@H](c2ccccc2)C(C)(C)C)c1O
• InChI: InChI=1S/C22H31N5O4S3/c1-7-27(8-2)34(30,31)21-17(28)16(14(3)32-21)23-19-20(26-33(29)25-19)24-18(22(4,5)6)15-12-10-9-11-13-15/h9-13,18,28H,7-8H2,1-6H3,(H,23,25)(H,24,26)/t18-,33?/m0/s1
• InChIKey: GKMAWMPGTAHNND-YFIRRCFKSA-N
• XLogP: 3.97
• TPSA: 123.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.72
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide?

The IUPAC name of 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide (CID 59433895) is 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide.

What is the SMILES notation for 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide?

The canonical SMILES for 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide is CCN(CC)S(=O)(=O)c1sc(C)c(NC2=NS(=O)N=C2N[C@@H](c2ccccc2)C(C)(C)C)c1O.

What is the InChIKey of 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide?

The InChIKey is GKMAWMPGTAHNND-YFIRRCFKSA-N. The full InChI is InChI=1S/C22H31N5O4S3/c1-7-27(8-2)34(30,31)21-17(28)16(14(3)32-21)23-19-20(26-33(29)25-19)24-18(22(4,5)6)15-12-10-9-11-13-15/h9-13,18,28H,7-8H2,1-6H3,(H,23,25)(H,24,26)/t18-,33?/m0/s1.

What are the key properties of 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide?

4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide has a molecular weight of 525.72 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N,N-diethyl-3-hydroxy-5-methylthiophene-2-sulfonamide is sourced from PubChem (CID 59433895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).