(1S)-1-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-nitrophenoxy]methyl]-3,4-dihydro-1H-isochromene-6-carbonyl chloride

C33H31ClN2O9S — CID 166728797

About (1S)-1-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-nitrophenoxy]methyl]-3,4-dihydro-1H-isochromene-6-carbonyl chloride

(1S)-1-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-nitrophenoxy]methyl]-3,4-dihydro-1H-isochromene-6-carbonyl chloride (PubChem CID 166728797) has the molecular formula C33H31ClN2O9S and a molecular weight of 667.14 g/mol. Its IUPAC name is (1S)-1-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-nitrophenoxy]methyl]-3,4-dihydro-1H-isochromene-6-carbonyl chloride.

Molecular Properties

• Compound Name: (1S)-1-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-nitrophenoxy]methyl]-3,4-dihydro-1H-isochromene-6-carbonyl chloride
• PubChem CID: 166728797
• Molecular Formula: C33H31ClN2O9S
• Molecular Weight: 667.14 g/mol
• Exact Mass: 666.14
• IUPAC Name: (1S)-1-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-nitrophenoxy]methyl]-3,4-dihydro-1H-isochromene-6-carbonyl chloride
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(OC[C@H]3OCCc4cc(C(=O)Cl)ccc43)c([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C33H31ClN2O9S/c1-42-26-8-3-22(4-9-26)19-35(20-23-5-10-27(43-2)11-6-23)46(40,41)28-12-14-31(30(18-28)36(38)39)45-21-32-29-13-7-25(33(34)37)17-24(29)15-16-44-32/h3-14,17-18,32H,15-16,19-21H2,1-2H3/t32-/m1/s1
• InChIKey: LGVXIRZJAMYQMM-JGCGQSQUSA-N
• XLogP: 6.07
• TPSA: 134.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.14
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-nitrophenoxy]methyl]-3,4-dihydro-1H-isochromene-6-carbonyl chloride?

The IUPAC name of (1S)-1-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-nitrophenoxy]methyl]-3,4-dihydro-1H-isochromene-6-carbonyl chloride (CID 166728797) is (1S)-1-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-nitrophenoxy]methyl]-3,4-dihydro-1H-isochromene-6-carbonyl chloride.

What is the SMILES notation for (1S)-1-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-nitrophenoxy]methyl]-3,4-dihydro-1H-isochromene-6-carbonyl chloride?

The canonical SMILES for (1S)-1-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-nitrophenoxy]methyl]-3,4-dihydro-1H-isochromene-6-carbonyl chloride is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(OC[C@H]3OCCc4cc(C(=O)Cl)ccc43)c([N+](=O)[O-])c2)cc1.

What is the InChIKey of (1S)-1-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-nitrophenoxy]methyl]-3,4-dihydro-1H-isochromene-6-carbonyl chloride?

The InChIKey is LGVXIRZJAMYQMM-JGCGQSQUSA-N. The full InChI is InChI=1S/C33H31ClN2O9S/c1-42-26-8-3-22(4-9-26)19-35(20-23-5-10-27(43-2)11-6-23)46(40,41)28-12-14-31(30(18-28)36(38)39)45-21-32-29-13-7-25(33(34)37)17-24(29)15-16-44-32/h3-14,17-18,32H,15-16,19-21H2,1-2H3/t32-/m1/s1.

What are the key properties of (1S)-1-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-nitrophenoxy]methyl]-3,4-dihydro-1H-isochromene-6-carbonyl chloride?

(1S)-1-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-nitrophenoxy]methyl]-3,4-dihydro-1H-isochromene-6-carbonyl chloride has a molecular weight of 667.14 g/mol, XLogP of 6.07, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[4-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-nitrophenoxy]methyl]-3,4-dihydro-1H-isochromene-6-carbonyl chloride is sourced from PubChem (CID 166728797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).