N-tert-butyl-4-[[4-[(4-tert-butylfuran-2-yl)methyl-methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]-methylamino]-3-hydroxythiophene-2-sulfonamide

C21H31N5O5S3 — CID 71031399

About N-tert-butyl-4-[[4-[(4-tert-butylfuran-2-yl)methyl-methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]-methylamino]-3-hydroxythiophene-2-sulfonamide

N-tert-butyl-4-[[4-[(4-tert-butylfuran-2-yl)methyl-methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]-methylamino]-3-hydroxythiophene-2-sulfonamide (PubChem CID 71031399) has the molecular formula C21H31N5O5S3 and a molecular weight of 529.71 g/mol. Its IUPAC name is N-tert-butyl-4-[[4-[(4-tert-butylfuran-2-yl)methyl-methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]-methylamino]-3-hydroxythiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-tert-butyl-4-[[4-[(4-tert-butylfuran-2-yl)methyl-methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]-methylamino]-3-hydroxythiophene-2-sulfonamide
• PubChem CID: 71031399
• Molecular Formula: C21H31N5O5S3
• Molecular Weight: 529.71 g/mol
• Exact Mass: 529.15
• IUPAC Name: N-tert-butyl-4-[[4-[(4-tert-butylfuran-2-yl)methyl-methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]-methylamino]-3-hydroxythiophene-2-sulfonamide
• SMILES: CN(Cc1cc(C(C)(C)C)co1)C1=NS(=O)N=C1N(C)c1csc(S(=O)(=O)NC(C)(C)C)c1O
• InChI: InChI=1S/C21H31N5O5S3/c1-20(2,3)13-9-14(31-11-13)10-25(7)17-18(23-33(28)22-17)26(8)15-12-32-19(16(15)27)34(29,30)24-21(4,5)6/h9,11-12,24,27H,10H2,1-8H3
• InChIKey: BKSYIFYOWJTNCK-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 127.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.71
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
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-[(4-tert-butylfuran-2-yl)methyl-methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]-methylamino]-3-hydroxythiophene-2-sulfonamide?

The IUPAC name of N-tert-butyl-4-[[4-[(4-tert-butylfuran-2-yl)methyl-methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]-methylamino]-3-hydroxythiophene-2-sulfonamide (CID 71031399) is N-tert-butyl-4-[[4-[(4-tert-butylfuran-2-yl)methyl-methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]-methylamino]-3-hydroxythiophene-2-sulfonamide.

What is the SMILES notation for N-tert-butyl-4-[[4-[(4-tert-butylfuran-2-yl)methyl-methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]-methylamino]-3-hydroxythiophene-2-sulfonamide?

The canonical SMILES for N-tert-butyl-4-[[4-[(4-tert-butylfuran-2-yl)methyl-methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]-methylamino]-3-hydroxythiophene-2-sulfonamide is CN(Cc1cc(C(C)(C)C)co1)C1=NS(=O)N=C1N(C)c1csc(S(=O)(=O)NC(C)(C)C)c1O.

What is the InChIKey of N-tert-butyl-4-[[4-[(4-tert-butylfuran-2-yl)methyl-methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]-methylamino]-3-hydroxythiophene-2-sulfonamide?

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

What are the key properties of N-tert-butyl-4-[[4-[(4-tert-butylfuran-2-yl)methyl-methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]-methylamino]-3-hydroxythiophene-2-sulfonamide?

N-tert-butyl-4-[[4-[(4-tert-butylfuran-2-yl)methyl-methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]-methylamino]-3-hydroxythiophene-2-sulfonamide has a molecular weight of 529.71 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-4-[[4-[(4-tert-butylfuran-2-yl)methyl-methylamino]-1-oxo-1,2,5-thiadiazol-3-yl]-methylamino]-3-hydroxythiophene-2-sulfonamide is sourced from PubChem (CID 71031399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).