N,N-diethyl-3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide

C21H31N5O5S3 — CID 15959428

About N,N-diethyl-3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide

N,N-diethyl-3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide (PubChem CID 15959428) has the molecular formula C21H31N5O5S3 and a molecular weight of 529.71 g/mol. Its IUPAC name is N,N-diethyl-3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N,N-diethyl-3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide
• PubChem CID: 15959428
• Molecular Formula: C21H31N5O5S3
• Molecular Weight: 529.71 g/mol
• Exact Mass: 529.15
• IUPAC Name: N,N-diethyl-3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide
• SMILES: CCN(CC)S(=O)(=O)c1scc(NC2=NS(=O)N=C2N[C@@H](c2cc(C(C)C)co2)C(C)C)c1O
• InChI: InChI=1S/C21H31N5O5S3/c1-7-26(8-2)34(29,30)21-18(27)15(11-32-21)22-19-20(25-33(28)24-19)23-17(13(5)6)16-9-14(10-31-16)12(3)4/h9-13,17,27H,7-8H2,1-6H3,(H,22,24)(H,23,25)/t17-,33?/m1/s1
• InChIKey: NVOMAQUBCDMNFQ-VAEGFVRCSA-N
• XLogP: 3.99
• TPSA: 136.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.71
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide?

The IUPAC name of N,N-diethyl-3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide (CID 15959428) is N,N-diethyl-3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide.

What is the SMILES notation for N,N-diethyl-3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide?

The canonical SMILES for N,N-diethyl-3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide is CCN(CC)S(=O)(=O)c1scc(NC2=NS(=O)N=C2N[C@@H](c2cc(C(C)C)co2)C(C)C)c1O.

What is the InChIKey of N,N-diethyl-3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide?

The InChIKey is NVOMAQUBCDMNFQ-VAEGFVRCSA-N. The full InChI is InChI=1S/C21H31N5O5S3/c1-7-26(8-2)34(29,30)21-18(27)15(11-32-21)22-19-20(25-33(28)24-19)23-17(13(5)6)16-9-14(10-31-16)12(3)4/h9-13,17,27H,7-8H2,1-6H3,(H,22,24)(H,23,25)/t17-,33?/m1/s1.

What are the key properties of N,N-diethyl-3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide?

N,N-diethyl-3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide has a molecular weight of 529.71 g/mol, XLogP of 3.99, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide is sourced from PubChem (CID 15959428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).