N-tert-butyl-4-[[4-[[1-(3-tert-butyl-2,3-dihydrofuran-5-yl)-3-methylbut-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide

C24H37N5O5S3 — CID 147445698

About N-tert-butyl-4-[[4-[[1-(3-tert-butyl-2,3-dihydrofuran-5-yl)-3-methylbut-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide

N-tert-butyl-4-[[4-[[1-(3-tert-butyl-2,3-dihydrofuran-5-yl)-3-methylbut-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide (PubChem CID 147445698) has the molecular formula C24H37N5O5S3 and a molecular weight of 571.79 g/mol. Its IUPAC name is N-tert-butyl-4-[[4-[[1-(3-tert-butyl-2,3-dihydrofuran-5-yl)-3-methylbut-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-tert-butyl-4-[[4-[[1-(3-tert-butyl-2,3-dihydrofuran-5-yl)-3-methylbut-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide
• PubChem CID: 147445698
• Molecular Formula: C24H37N5O5S3
• Molecular Weight: 571.79 g/mol
• Exact Mass: 571.20
• IUPAC Name: N-tert-butyl-4-[[4-[[1-(3-tert-butyl-2,3-dihydrofuran-5-yl)-3-methylbut-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide
• SMILES: CC(C)=CC(NC1=NS(=O)N=C1Nc1csc(S(=O)(=O)N(C)C(C)(C)C)c1O)C1=CC(C(C)(C)C)CO1
• InChI: InChI=1S/C24H37N5O5S3/c1-14(2)10-16(18-11-15(12-34-18)23(3,4)5)25-20-21(28-36(31)27-20)26-17-13-35-22(19(17)30)37(32,33)29(9)24(6,7)8/h10-11,13,15-16,30H,12H2,1-9H3,(H,25,27)(H,26,28)
• InChIKey: DXBSZIGUNFIYKE-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 132.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.79
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[[4-[[1-(3-tert-butyl-2,3-dihydrofuran-5-yl)-3-methylbut-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide?

The IUPAC name of N-tert-butyl-4-[[4-[[1-(3-tert-butyl-2,3-dihydrofuran-5-yl)-3-methylbut-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide (CID 147445698) is N-tert-butyl-4-[[4-[[1-(3-tert-butyl-2,3-dihydrofuran-5-yl)-3-methylbut-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide.

What is the SMILES notation for N-tert-butyl-4-[[4-[[1-(3-tert-butyl-2,3-dihydrofuran-5-yl)-3-methylbut-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide?

The canonical SMILES for N-tert-butyl-4-[[4-[[1-(3-tert-butyl-2,3-dihydrofuran-5-yl)-3-methylbut-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide is CC(C)=CC(NC1=NS(=O)N=C1Nc1csc(S(=O)(=O)N(C)C(C)(C)C)c1O)C1=CC(C(C)(C)C)CO1.

What is the InChIKey of N-tert-butyl-4-[[4-[[1-(3-tert-butyl-2,3-dihydrofuran-5-yl)-3-methylbut-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide?

The InChIKey is DXBSZIGUNFIYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O5S3/c1-14(2)10-16(18-11-15(12-34-18)23(3,4)5)25-20-21(28-36(31)27-20)26-17-13-35-22(19(17)30)37(32,33)29(9)24(6,7)8/h10-11,13,15-16,30H,12H2,1-9H3,(H,25,27)(H,26,28).

What are the key properties of N-tert-butyl-4-[[4-[[1-(3-tert-butyl-2,3-dihydrofuran-5-yl)-3-methylbut-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide?

N-tert-butyl-4-[[4-[[1-(3-tert-butyl-2,3-dihydrofuran-5-yl)-3-methylbut-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide has a molecular weight of 571.79 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-4-[[4-[[1-(3-tert-butyl-2,3-dihydrofuran-5-yl)-3-methylbut-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 147445698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).