methyl 2-[5-[[2-(benzenesulfonamido)-3-[3-bromo-4-(2,2-dioxido-3-oxo-1,2-thiazolidin-2-ium-5-yl)phenyl]propanoyl]amino]pentoxy]-6-hydroxybenzoate

C31H33BrN3O10S2- — CID 87968072

About methyl 2-[5-[[2-(benzenesulfonamido)-3-[3-bromo-4-(2,2-dioxido-3-oxo-1,2-thiazolidin-2-ium-5-yl)phenyl]propanoyl]amino]pentoxy]-6-hydroxybenzoate

methyl 2-[5-[[2-(benzenesulfonamido)-3-[3-bromo-4-(2,2-dioxido-3-oxo-1,2-thiazolidin-2-ium-5-yl)phenyl]propanoyl]amino]pentoxy]-6-hydroxybenzoate (PubChem CID 87968072) has the molecular formula C31H33BrN3O10S2- and a molecular weight of 751.65 g/mol. Its IUPAC name is methyl 2-[5-[[2-(benzenesulfonamido)-3-[3-bromo-4-(2,2-dioxido-3-oxo-1,2-thiazolidin-2-ium-5-yl)phenyl]propanoyl]amino]pentoxy]-6-hydroxybenzoate.

Molecular Properties

• Compound Name: methyl 2-[5-[[2-(benzenesulfonamido)-3-[3-bromo-4-(2,2-dioxido-3-oxo-1,2-thiazolidin-2-ium-5-yl)phenyl]propanoyl]amino]pentoxy]-6-hydroxybenzoate
• PubChem CID: 87968072
• Molecular Formula: C31H33BrN3O10S2-
• Molecular Weight: 751.65 g/mol
• Exact Mass: 750.08
• IUPAC Name: methyl 2-[5-[[2-(benzenesulfonamido)-3-[3-bromo-4-(2,2-dioxido-3-oxo-1,2-thiazolidin-2-ium-5-yl)phenyl]propanoyl]amino]pentoxy]-6-hydroxybenzoate
• SMILES: COC(=O)c1c(O)cccc1OCCCCCNC(=O)C(Cc1ccc(C2CC(=O)[N+]([O-])([O-])S2)c(Br)c1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C31H33BrN3O10S2/c1-44-31(39)29-25(36)11-8-12-26(29)45-16-7-3-6-15-33-30(38)24(34-47(42,43)21-9-4-2-5-10-21)18-20-13-14-22(23(32)17-20)27-19-28(37)35(40,41)46-27/h2,4-5,8-14,17,24,27,34,36H,3,6-7,15-16,18-19H2,1H3,(H,33,38)/q-1
• InChIKey: WDBVMYSYGHDGAN-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 194.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.65
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[2-(benzenesulfonamido)-3-[3-bromo-4-(2,2-dioxido-3-oxo-1,2-thiazolidin-2-ium-5-yl)phenyl]propanoyl]amino]pentoxy]-6-hydroxybenzoate?

The IUPAC name of methyl 2-[5-[[2-(benzenesulfonamido)-3-[3-bromo-4-(2,2-dioxido-3-oxo-1,2-thiazolidin-2-ium-5-yl)phenyl]propanoyl]amino]pentoxy]-6-hydroxybenzoate (CID 87968072) is methyl 2-[5-[[2-(benzenesulfonamido)-3-[3-bromo-4-(2,2-dioxido-3-oxo-1,2-thiazolidin-2-ium-5-yl)phenyl]propanoyl]amino]pentoxy]-6-hydroxybenzoate.

What is the SMILES notation for methyl 2-[5-[[2-(benzenesulfonamido)-3-[3-bromo-4-(2,2-dioxido-3-oxo-1,2-thiazolidin-2-ium-5-yl)phenyl]propanoyl]amino]pentoxy]-6-hydroxybenzoate?

The canonical SMILES for methyl 2-[5-[[2-(benzenesulfonamido)-3-[3-bromo-4-(2,2-dioxido-3-oxo-1,2-thiazolidin-2-ium-5-yl)phenyl]propanoyl]amino]pentoxy]-6-hydroxybenzoate is COC(=O)c1c(O)cccc1OCCCCCNC(=O)C(Cc1ccc(C2CC(=O)[N+]([O-])([O-])S2)c(Br)c1)NS(=O)(=O)c1ccccc1.

What is the InChIKey of methyl 2-[5-[[2-(benzenesulfonamido)-3-[3-bromo-4-(2,2-dioxido-3-oxo-1,2-thiazolidin-2-ium-5-yl)phenyl]propanoyl]amino]pentoxy]-6-hydroxybenzoate?

The InChIKey is WDBVMYSYGHDGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BrN3O10S2/c1-44-31(39)29-25(36)11-8-12-26(29)45-16-7-3-6-15-33-30(38)24(34-47(42,43)21-9-4-2-5-10-21)18-20-13-14-22(23(32)17-20)27-19-28(37)35(40,41)46-27/h2,4-5,8-14,17,24,27,34,36H,3,6-7,15-16,18-19H2,1H3,(H,33,38)/q-1.

What are the key properties of methyl 2-[5-[[2-(benzenesulfonamido)-3-[3-bromo-4-(2,2-dioxido-3-oxo-1,2-thiazolidin-2-ium-5-yl)phenyl]propanoyl]amino]pentoxy]-6-hydroxybenzoate?

methyl 2-[5-[[2-(benzenesulfonamido)-3-[3-bromo-4-(2,2-dioxido-3-oxo-1,2-thiazolidin-2-ium-5-yl)phenyl]propanoyl]amino]pentoxy]-6-hydroxybenzoate has a molecular weight of 751.65 g/mol, XLogP of 4.63, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[[2-(benzenesulfonamido)-3-[3-bromo-4-(2,2-dioxido-3-oxo-1,2-thiazolidin-2-ium-5-yl)phenyl]propanoyl]amino]pentoxy]-6-hydroxybenzoate is sourced from PubChem (CID 87968072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).