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

C20H29N5O5S3 — CID 59433924

About N-tert-butyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]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)-2,2-dimethylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide (PubChem CID 59433924) has the molecular formula C20H29N5O5S3 and a molecular weight of 515.68 g/mol. Its IUPAC name is N-tert-butyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]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)-2,2-dimethylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide
• PubChem CID: 59433924
• Molecular Formula: C20H29N5O5S3
• Molecular Weight: 515.68 g/mol
• Exact Mass: 515.13
• IUPAC Name: N-tert-butyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide
• SMILES: CN(C(C)(C)C)S(=O)(=O)c1scc(NC2=NS(=O)N=C2N[C@@H](c2ccco2)C(C)(C)C)c1O
• InChI: InChI=1S/C20H29N5O5S3/c1-19(2,3)15(13-9-8-10-30-13)22-17-16(23-32(27)24-17)21-12-11-31-18(14(12)26)33(28,29)25(7)20(4,5)6/h8-11,15,26H,1-7H3,(H,21,23)(H,22,24)/t15-,32?/m0/s1
• InChIKey: ZGBMRMXZUUBBSZ-LWZSXFIESA-N
• XLogP: 3.64
• TPSA: 136.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.68
LogP ≤ 5	3.64
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)-2,2-dimethylpropyl]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)-2,2-dimethylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide (CID 59433924) is N-tert-butyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]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)-2,2-dimethylpropyl]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)-2,2-dimethylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide is CN(C(C)(C)C)S(=O)(=O)c1scc(NC2=NS(=O)N=C2N[C@@H](c2ccco2)C(C)(C)C)c1O.

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

The InChIKey is ZGBMRMXZUUBBSZ-LWZSXFIESA-N. The full InChI is InChI=1S/C20H29N5O5S3/c1-19(2,3)15(13-9-8-10-30-13)22-17-16(23-32(27)24-17)21-12-11-31-18(14(12)26)33(28,29)25(7)20(4,5)6/h8-11,15,26H,1-7H3,(H,21,23)(H,22,24)/t15-,32?/m0/s1.

What are the key properties of N-tert-butyl-4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]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)-2,2-dimethylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide has a molecular weight of 515.68 g/mol, XLogP of 3.64, 5 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)-2,2-dimethylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 59433924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).