N-tert-butyl-4-[[4-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide

C22H33N5O5S3 — CID 59675077

About N-tert-butyl-4-[[4-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide

N-tert-butyl-4-[[4-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide (PubChem CID 59675077) has the molecular formula C22H33N5O5S3 and a molecular weight of 543.74 g/mol. Its IUPAC name is N-tert-butyl-4-[[4-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-tert-butyl-4-[[4-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide
• PubChem CID: 59675077
• Molecular Formula: C22H33N5O5S3
• Molecular Weight: 543.74 g/mol
• Exact Mass: 543.16
• IUPAC Name: N-tert-butyl-4-[[4-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide
• SMILES: CC(C)c1coc([C@H](NC2=NS(=O)N=C2Nc2csc(S(=O)(=O)NC(C)(C)C)c2O)C(C)(C)C)c1
• InChI: InChI=1S/C22H33N5O5S3/c1-12(2)13-9-15(32-10-13)17(21(3,4)5)24-19-18(25-34(29)26-19)23-14-11-33-20(16(14)28)35(30,31)27-22(6,7)8/h9-12,17,27-28H,1-8H3,(H,23,25)(H,24,26)/t17-,34?/m0/s1
• InChIKey: MGJWYAURYGVVQO-PJEDDKAUSA-N
• XLogP: 4.43
• TPSA: 145.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.74
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	4
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)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide?

The IUPAC name of N-tert-butyl-4-[[4-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide (CID 59675077) is N-tert-butyl-4-[[4-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide.

What is the SMILES notation for N-tert-butyl-4-[[4-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide?

The canonical SMILES for N-tert-butyl-4-[[4-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide is CC(C)c1coc([C@H](NC2=NS(=O)N=C2Nc2csc(S(=O)(=O)NC(C)(C)C)c2O)C(C)(C)C)c1.

What is the InChIKey of N-tert-butyl-4-[[4-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide?

The InChIKey is MGJWYAURYGVVQO-PJEDDKAUSA-N. The full InChI is InChI=1S/C22H33N5O5S3/c1-12(2)13-9-15(32-10-13)17(21(3,4)5)24-19-18(25-34(29)26-19)23-14-11-33-20(16(14)28)35(30,31)27-22(6,7)8/h9-12,17,27-28H,1-8H3,(H,23,25)(H,24,26)/t17-,34?/m0/s1.

What are the key properties of N-tert-butyl-4-[[4-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide?

N-tert-butyl-4-[[4-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide has a molecular weight of 543.74 g/mol, XLogP of 4.43, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-4-[[4-[[(1R)-2,2-dimethyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-3-hydroxythiophene-2-sulfonamide is sourced from PubChem (CID 59675077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).