N-cyclopropyl-4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide

C21H28N4O6S3 — CID 58597580

About N-cyclopropyl-4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide

N-cyclopropyl-4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide (PubChem CID 58597580) has the molecular formula C21H28N4O6S3 and a molecular weight of 528.68 g/mol. Its IUPAC name is N-cyclopropyl-4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide
• PubChem CID: 58597580
• Molecular Formula: C21H28N4O6S3
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.12
• IUPAC Name: N-cyclopropyl-4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide
• SMILES: Cc1ccc([C@H](NC2=CS(=O)(=O)N=C2Nc2csc(S(=O)(=O)N(C)C3CC3)c2O)C(C)(C)C)o1
• InChI: InChI=1S/C21H28N4O6S3/c1-12-6-9-16(31-12)18(21(2,3)4)22-15-11-33(27,28)24-19(15)23-14-10-32-20(17(14)26)34(29,30)25(5)13-7-8-13/h6,9-11,13,18,22,26H,7-8H2,1-5H3,(H,23,24)/t18-/m0/s1
• InChIKey: ZXLVCHQLCPNDHE-SFHVURJKSA-N
• XLogP: 3.51
• TPSA: 141.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide?

The IUPAC name of N-cyclopropyl-4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide (CID 58597580) is N-cyclopropyl-4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide.

What is the SMILES notation for N-cyclopropyl-4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide?

The canonical SMILES for N-cyclopropyl-4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide is Cc1ccc([C@H](NC2=CS(=O)(=O)N=C2Nc2csc(S(=O)(=O)N(C)C3CC3)c2O)C(C)(C)C)o1.

What is the InChIKey of N-cyclopropyl-4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide?

The InChIKey is ZXLVCHQLCPNDHE-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N4O6S3/c1-12-6-9-16(31-12)18(21(2,3)4)22-15-11-33(27,28)24-19(15)23-14-10-32-20(17(14)26)34(29,30)25(5)13-7-8-13/h6,9-11,13,18,22,26H,7-8H2,1-5H3,(H,23,24)/t18-/m0/s1.

What are the key properties of N-cyclopropyl-4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide?

N-cyclopropyl-4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide has a molecular weight of 528.68 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-dioxo-1,2-thiazol-3-yl]amino]-3-hydroxy-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 58597580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).