3-chloro-6-[[4-[(4-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-pyrrolidin-1-ylsulfonylphenol;ethane;2-methylpropane

C24H36ClN5O4S2 — CID 143076483

About 3-chloro-6-[[4-[(4-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-pyrrolidin-1-ylsulfonylphenol;ethane;2-methylpropane

3-chloro-6-[[4-[(4-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-pyrrolidin-1-ylsulfonylphenol;ethane;2-methylpropane (PubChem CID 143076483) has the molecular formula C24H36ClN5O4S2 and a molecular weight of 558.17 g/mol. Its IUPAC name is 3-chloro-6-[[4-[(4-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-pyrrolidin-1-ylsulfonylphenol;ethane;2-methylpropane.

Molecular Properties

• Compound Name: 3-chloro-6-[[4-[(4-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-pyrrolidin-1-ylsulfonylphenol;ethane;2-methylpropane
• PubChem CID: 143076483
• Molecular Formula: C24H36ClN5O4S2
• Molecular Weight: 558.17 g/mol
• Exact Mass: 557.19
• IUPAC Name: 3-chloro-6-[[4-[(4-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-pyrrolidin-1-ylsulfonylphenol;ethane;2-methylpropane
• SMILES: CC.CC(C)C.Cc1coc(CNc2nsnc2Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2O)c1
• InChI: InChI=1S/C18H20ClN5O4S2.C4H10.C2H6/c1-11-8-12(28-10-11)9-20-17-18(23-29-22-17)21-14-5-4-13(19)16(15(14)25)30(26,27)24-6-2-3-7-24;1-4(2)3;1-2/h4-5,8,10,25H,2-3,6-7,9H2,1H3,(H,20,22)(H,21,23);4H,1-3H3;1-2H3
• InChIKey: PTENUFMWRFXRKZ-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 120.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.17
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[[4-[(4-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-pyrrolidin-1-ylsulfonylphenol;ethane;2-methylpropane?

The IUPAC name of 3-chloro-6-[[4-[(4-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-pyrrolidin-1-ylsulfonylphenol;ethane;2-methylpropane (CID 143076483) is 3-chloro-6-[[4-[(4-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-pyrrolidin-1-ylsulfonylphenol;ethane;2-methylpropane.

What is the SMILES notation for 3-chloro-6-[[4-[(4-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-pyrrolidin-1-ylsulfonylphenol;ethane;2-methylpropane?

The canonical SMILES for 3-chloro-6-[[4-[(4-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-pyrrolidin-1-ylsulfonylphenol;ethane;2-methylpropane is CC.CC(C)C.Cc1coc(CNc2nsnc2Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2O)c1.

What is the InChIKey of 3-chloro-6-[[4-[(4-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-pyrrolidin-1-ylsulfonylphenol;ethane;2-methylpropane?

The InChIKey is PTENUFMWRFXRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O4S2.C4H10.C2H6/c1-11-8-12(28-10-11)9-20-17-18(23-29-22-17)21-14-5-4-13(19)16(15(14)25)30(26,27)24-6-2-3-7-24;1-4(2)3;1-2/h4-5,8,10,25H,2-3,6-7,9H2,1H3,(H,20,22)(H,21,23);4H,1-3H3;1-2H3.

What are the key properties of 3-chloro-6-[[4-[(4-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-pyrrolidin-1-ylsulfonylphenol;ethane;2-methylpropane?

3-chloro-6-[[4-[(4-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-pyrrolidin-1-ylsulfonylphenol;ethane;2-methylpropane has a molecular weight of 558.17 g/mol, XLogP of 6.63, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-6-[[4-[(4-methylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-pyrrolidin-1-ylsulfonylphenol;ethane;2-methylpropane is sourced from PubChem (CID 143076483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).