Domitroban

C₂₀H₂₇NO₄S — CID 5312138

About Domitroban

Domitroban (PubChem CID 5312138) has the molecular formula C₂₀H₂₇NO₄S and a molecular weight of 377.51 g/mol. Its IUPAC name is (Z)-7-[(1R,2S,3S,4S)-3-(benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: Domitroban
• PubChem CID: 5312138
• Molecular Formula: C₂₀H₂₇NO₄S
• Molecular Weight: 377.51 g/mol
• Exact Mass: 377.17
• IUPAC Name: (Z)-7-[(1R,2S,3S,4S)-3-(benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
• SMILES: O=C(O)CCC/C=C\C[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C20H27NO4S/c22-19(23)11-7-2-1-6-10-18-15-12-13-16(14-15)20(18)21-26(24,25)17-8-4-3-5-9-17/h1,3-6,8-9,15-16,18,20-21H,2,7,10-14H2,(H,22,23)/b6-1-/t15-,16+,18+,20+/m1/s1
• InChIKey: PWTCIBWRMQFJBC-ZEMKZVSASA-N
• XLogP: 3.58
• TPSA: 83.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.51
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Domitroban?

The IUPAC name of Domitroban (CID 5312138) is (Z)-7-[(1R,2S,3S,4S)-3-(benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

What is the SMILES notation for Domitroban?

The canonical SMILES for Domitroban is O=C(O)CCC/C=C\C[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccccc1.

What is the InChIKey of Domitroban?

The InChIKey is PWTCIBWRMQFJBC-ZEMKZVSASA-N. The full InChI is InChI=1S/C20H27NO4S/c22-19(23)11-7-2-1-6-10-18-15-12-13-16(14-15)20(18)21-26(24,25)17-8-4-3-5-9-17/h1,3-6,8-9,15-16,18,20-21H,2,7,10-14H2,(H,22,23)/b6-1-/t15-,16+,18+,20+/m1/s1.

What are the key properties of Domitroban?

Domitroban has a molecular weight of 377.51 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Domitroban is sourced from PubChem (CID 5312138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5312138 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3165 — approved-drug record (CC BY-SA 4.0)

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