propan-2-yl (3S,4R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylhept-6-enoate

C27H37NO6S — CID 130367530

About propan-2-yl (3S,4R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylhept-6-enoate

propan-2-yl (3S,4R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylhept-6-enoate (PubChem CID 130367530) has the molecular formula C27H37NO6S and a molecular weight of 503.66 g/mol. Its IUPAC name is propan-2-yl (3S,4R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylhept-6-enoate.

Molecular Properties

• Compound Name: propan-2-yl (3S,4R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylhept-6-enoate
• PubChem CID: 130367530
• Molecular Formula: C27H37NO6S
• Molecular Weight: 503.66 g/mol
• Exact Mass: 503.23
• IUPAC Name: propan-2-yl (3S,4R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylhept-6-enoate
• SMILES: C=CC[C@@H](C)[C@H](CC(=O)OC(C)C)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1
• InChI: InChI=1S/C27H37NO6S/c1-7-8-21(4)26(17-27(29)34-20(2)3)35(30,31)28(18-22-9-13-24(32-5)14-10-22)19-23-11-15-25(33-6)16-12-23/h7,9-16,20-21,26H,1,8,17-19H2,2-6H3/t21-,26+/m1/s1
• InChIKey: WOLKIQKVQPFNKK-RLWLMLJZSA-N
• XLogP: 4.96
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.66
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S,4R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylhept-6-enoate?

The IUPAC name of propan-2-yl (3S,4R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylhept-6-enoate (CID 130367530) is propan-2-yl (3S,4R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylhept-6-enoate.

What is the SMILES notation for propan-2-yl (3S,4R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylhept-6-enoate?

The canonical SMILES for propan-2-yl (3S,4R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylhept-6-enoate is C=CC[C@@H](C)[C@H](CC(=O)OC(C)C)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1.

What is the InChIKey of propan-2-yl (3S,4R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylhept-6-enoate?

The InChIKey is WOLKIQKVQPFNKK-RLWLMLJZSA-N. The full InChI is InChI=1S/C27H37NO6S/c1-7-8-21(4)26(17-27(29)34-20(2)3)35(30,31)28(18-22-9-13-24(32-5)14-10-22)19-23-11-15-25(33-6)16-12-23/h7,9-16,20-21,26H,1,8,17-19H2,2-6H3/t21-,26+/m1/s1.

What are the key properties of propan-2-yl (3S,4R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylhept-6-enoate?

propan-2-yl (3S,4R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylhept-6-enoate has a molecular weight of 503.66 g/mol, XLogP of 4.96, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (3S,4R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylhept-6-enoate is sourced from PubChem (CID 130367530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).