N-tert-butyl-4-[[4-[[(1R)-1-(furan-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide

C19H27N5O5S3 — CID 58724896

About N-tert-butyl-4-[[4-[[(1R)-1-(furan-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide

N-tert-butyl-4-[[4-[[(1R)-1-(furan-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide (PubChem CID 58724896) has the molecular formula C19H27N5O5S3 and a molecular weight of 501.66 g/mol. Its IUPAC name is N-tert-butyl-4-[[4-[[(1R)-1-(furan-2-yl)-2-methylpropyl]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-[[(1R)-1-(furan-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide
• PubChem CID: 58724896
• Molecular Formula: C19H27N5O5S3
• Molecular Weight: 501.66 g/mol
• Exact Mass: 501.12
• IUPAC Name: N-tert-butyl-4-[[4-[[(1R)-1-(furan-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide
• SMILES: CC(C)[C@@H](NC1=NS(=O)N=C1Nc1csc(S(=O)(=O)N(C)C(C)(C)C)c1O)c1ccco1
• InChI: InChI=1S/C19H27N5O5S3/c1-11(2)14(13-8-7-9-29-13)21-17-16(22-31(26)23-17)20-12-10-30-18(15(12)25)32(27,28)24(6)19(3,4)5/h7-11,14,25H,1-6H3,(H,20,22)(H,21,23)/t14-,31?/m1/s1
• InChIKey: ARAJMBCJAQVCMV-AOKYCLIISA-N
• XLogP: 3.25
• TPSA: 136.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.66
LogP ≤ 5	3.25
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-tert-butyl-4-[[4-[[(1R)-1-(furan-2-yl)-2-methylpropyl]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-[[(1R)-1-(furan-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide (CID 58724896) is N-tert-butyl-4-[[4-[[(1R)-1-(furan-2-yl)-2-methylpropyl]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-[[(1R)-1-(furan-2-yl)-2-methylpropyl]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-[[(1R)-1-(furan-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide is CC(C)[C@@H](NC1=NS(=O)N=C1Nc1csc(S(=O)(=O)N(C)C(C)(C)C)c1O)c1ccco1.

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

The InChIKey is ARAJMBCJAQVCMV-AOKYCLIISA-N. The full InChI is InChI=1S/C19H27N5O5S3/c1-11(2)14(13-8-7-9-29-13)21-17-16(22-31(26)23-17)20-12-10-30-18(15(12)25)32(27,28)24(6)19(3,4)5/h7-11,14,25H,1-6H3,(H,20,22)(H,21,23)/t14-,31?/m1/s1.

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

N-tert-butyl-4-[[4-[[(1R)-1-(furan-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide has a molecular weight of 501.66 g/mol, XLogP of 3.25, 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-[[(1R)-1-(furan-2-yl)-2-methylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 58724896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).