1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea;carbanide;methane;methyl 4-[6-chloro-2-hydroxy-3-(4,5,6,7-tetrahydro-1-benzofuran-7-ylcarbamoylamino)phenyl]sulfonylbutanoate;methyl 4-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate;methyl 4-[6-chloro-2-hydroxy-3-[[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate;tungsten

C81H103Cl4N9O26S4W2-2 — CID 161324882

About 1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea;carbanide;methane;methyl 4-[6-chloro-2-hydroxy-3-(4,5,6,7-tetrahydro-1-benzofuran-7-ylcarbamoylamino)phenyl]sulfonylbutanoate;methyl 4-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate;methyl 4-[6-chloro-2-hydroxy-3-[[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate;tungsten

1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea;carbanide;methane;methyl 4-[6-chloro-2-hydroxy-3-(4,5,6,7-tetrahydro-1-benzofuran-7-ylcarbamoylamino)phenyl]sulfonylbutanoate;methyl 4-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate;methyl 4-[6-chloro-2-hydroxy-3-[[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate;tungsten (PubChem CID 161324882) has the molecular formula C81H103Cl4N9O26S4W2-2 and a molecular weight of 2256.51 g/mol. Its IUPAC name is 1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea;carbanide;methane;methyl 4-[6-chloro-2-hydroxy-3-(4,5,6,7-tetrahydro-1-benzofuran-7-ylcarbamoylamino)phenyl]sulfonylbutanoate;methyl 4-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate;methyl 4-[6-chloro-2-hydroxy-3-[[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate;tungsten.

Molecular Properties

• Compound Name: 1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea;carbanide;methane;methyl 4-[6-chloro-2-hydroxy-3-(4,5,6,7-tetrahydro-1-benzofuran-7-ylcarbamoylamino)phenyl]sulfonylbutanoate;methyl 4-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate;methyl 4-[6-chloro-2-hydroxy-3-[[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate;tungsten
• PubChem CID: 161324882
• Molecular Formula: C81H103Cl4N9O26S4W2-2
• Molecular Weight: 2256.51 g/mol
• Exact Mass: 2253.37
• IUPAC Name: 1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea;carbanide;methane;methyl 4-[6-chloro-2-hydroxy-3-(4,5,6,7-tetrahydro-1-benzofuran-7-ylcarbamoylamino)phenyl]sulfonylbutanoate;methyl 4-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate;methyl 4-[6-chloro-2-hydroxy-3-[[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate;tungsten
• SMILES: C.C.COC(=O)CCCS(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCCc3ccoc32)c1O.COC(=O)CCCS(=O)(=O)c1c(Cl)ccc(NC(=O)N[C@@H]2CCCc3ccoc32)c1O.COC(=O)CCCS(=O)(=O)c1c(Cl)ccc(NC(=O)N[C@H]2CCCc3ccoc32)c1O.NCCS(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCCc3ccoc32)c1O.[CH3-].[CH3-].[W].[W]
• InChI: InChI=1S/3C20H23ClN2O7S.C17H20ClN3O5S.2CH4.2CH3.2W/c3*1-29-16(24)6-3-11-31(27,28)19-13(21)7-8-14(17(19)25)22-20(26)23-15-5-2-4-12-9-10-30-18(12)15;18-11-4-5-12(14(22)16(11)27(24,25)9-7-19)20-17(23)21-13-3-1-2-10-6-8-26-15(10)13;;;;;;/h3*7-10,15,25H,2-6,11H2,1H3,(H2,22,23,26);4-6,8,13,22H,1-3,7,9,19H2,(H2,20,21,23);2*1H4;2*1H3;;/q;;;;;;2*-1;;/t2*15-;;;;;;;;/m10......../s1
• InChIKey: ZVFYBGDMVAMKKQ-KYYCHTSXSA-N
• XLogP: 15.43
• TPSA: 539.48 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2256.51
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea;carbanide;methane;methyl 4-[6-chloro-2-hydroxy-3-(4,5,6,7-tetrahydro-1-benzofuran-7-ylcarbamoylamino)phenyl]sulfonylbutanoate;methyl 4-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate;methyl 4-[6-chloro-2-hydroxy-3-[[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate;tungsten?

The IUPAC name of 1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea;carbanide;methane;methyl 4-[6-chloro-2-hydroxy-3-(4,5,6,7-tetrahydro-1-benzofuran-7-ylcarbamoylamino)phenyl]sulfonylbutanoate;methyl 4-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate;methyl 4-[6-chloro-2-hydroxy-3-[[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate;tungsten (CID 161324882) is 1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea;carbanide;methane;methyl 4-[6-chloro-2-hydroxy-3-(4,5,6,7-tetrahydro-1-benzofuran-7-ylcarbamoylamino)phenyl]sulfonylbutanoate;methyl 4-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate;methyl 4-[6-chloro-2-hydroxy-3-[[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate;tungsten.

What is the SMILES notation for 1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea;carbanide;methane;methyl 4-[6-chloro-2-hydroxy-3-(4,5,6,7-tetrahydro-1-benzofuran-7-ylcarbamoylamino)phenyl]sulfonylbutanoate;methyl 4-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate;methyl 4-[6-chloro-2-hydroxy-3-[[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate;tungsten?

The canonical SMILES for 1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea;carbanide;methane;methyl 4-[6-chloro-2-hydroxy-3-(4,5,6,7-tetrahydro-1-benzofuran-7-ylcarbamoylamino)phenyl]sulfonylbutanoate;methyl 4-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate;methyl 4-[6-chloro-2-hydroxy-3-[[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate;tungsten is C.C.COC(=O)CCCS(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCCc3ccoc32)c1O.COC(=O)CCCS(=O)(=O)c1c(Cl)ccc(NC(=O)N[C@@H]2CCCc3ccoc32)c1O.COC(=O)CCCS(=O)(=O)c1c(Cl)ccc(NC(=O)N[C@H]2CCCc3ccoc32)c1O.NCCS(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCCc3ccoc32)c1O.[CH3-].[CH3-].[W].[W].

What is the InChIKey of 1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea;carbanide;methane;methyl 4-[6-chloro-2-hydroxy-3-(4,5,6,7-tetrahydro-1-benzofuran-7-ylcarbamoylamino)phenyl]sulfonylbutanoate;methyl 4-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate;methyl 4-[6-chloro-2-hydroxy-3-[[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate;tungsten?

The InChIKey is ZVFYBGDMVAMKKQ-KYYCHTSXSA-N. The full InChI is InChI=1S/3C20H23ClN2O7S.C17H20ClN3O5S.2CH4.2CH3.2W/c3*1-29-16(24)6-3-11-31(27,28)19-13(21)7-8-14(17(19)25)22-20(26)23-15-5-2-4-12-9-10-30-18(12)15;18-11-4-5-12(14(22)16(11)27(24,25)9-7-19)20-17(23)21-13-3-1-2-10-6-8-26-15(10)13;;;;;;/h3*7-10,15,25H,2-6,11H2,1H3,(H2,22,23,26);4-6,8,13,22H,1-3,7,9,19H2,(H2,20,21,23);2*1H4;2*1H3;;/q;;;;;;2*-1;;/t2*15-;;;;;;;;/m10......../s1.

What are the key properties of 1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea;carbanide;methane;methyl 4-[6-chloro-2-hydroxy-3-(4,5,6,7-tetrahydro-1-benzofuran-7-ylcarbamoylamino)phenyl]sulfonylbutanoate;methyl 4-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate;methyl 4-[6-chloro-2-hydroxy-3-[[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate;tungsten?

1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea;carbanide;methane;methyl 4-[6-chloro-2-hydroxy-3-(4,5,6,7-tetrahydro-1-benzofuran-7-ylcarbamoylamino)phenyl]sulfonylbutanoate;methyl 4-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate;methyl 4-[6-chloro-2-hydroxy-3-[[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate;tungsten has a molecular weight of 2256.51 g/mol, XLogP of 15.43, 26 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea;carbanide;methane;methyl 4-[6-chloro-2-hydroxy-3-(4,5,6,7-tetrahydro-1-benzofuran-7-ylcarbamoylamino)phenyl]sulfonylbutanoate;methyl 4-[6-chloro-2-hydroxy-3-[[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate;methyl 4-[6-chloro-2-hydroxy-3-[[(7R)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]carbamoylamino]phenyl]sulfonylbutanoate;tungsten is sourced from PubChem (CID 161324882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).