(3S)-3-(benzenesulfonamido)-4-oxo-9-phenylnonanoic acid

C21H25NO5S — CID 23645962

IUPAC(3S)-3-(benzenesulfonamido)-4-oxo-9-phenylnonanoic acid
SMILESO=C(O)C[C@H](NS(=O)(=O)c1ccccc1)C(=O)CCCCCc1ccccc1
InChIInChI=1S/C21H25NO5S/c23-20(15-9-2-6-12-17-10-4-1-5-11-17)19(16-21(24)25)22-28(26,27)18-13-7-3-8-14-18/h1,3-5,7-8,10-11,13-14,19,22H,2,6,9,12,15-16H2,(H,24,25)/t19-/m0/s1
InChIKeyINMDVQGBVRNOHZ-IBGZPJMESA-N
MW403.50 g/mol
LogP3.18
Rot. Bonds12

About (3S)-3-(benzenesulfonamido)-4-oxo-9-phenylnonanoic acid

(3S)-3-(benzenesulfonamido)-4-oxo-9-phenylnonanoic acid (PubChem CID 23645962) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is (3S)-3-(benzenesulfonamido)-4-oxo-9-phenylnonanoic acid.

Molecular Properties

Compound Name(3S)-3-(benzenesulfonamido)-4-oxo-9-phenylnonanoic acid
PubChem CID23645962
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name(3S)-3-(benzenesulfonamido)-4-oxo-9-phenylnonanoic acid
SMILESO=C(O)C[C@H](NS(=O)(=O)c1ccccc1)C(=O)CCCCCc1ccccc1
InChIInChI=1S/C21H25NO5S/c23-20(15-9-2-6-12-17-10-4-1-5-11-17)19(16-21(24)25)22-28(26,27)18-13-7-3-8-14-18/h1,3-5,7-8,10-11,13-14,19,22H,2,6,9,12,15-16H2,(H,24,25)/t19-/m0/s1
InChIKeyINMDVQGBVRNOHZ-IBGZPJMESA-N
XLogP3.18
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(benzenesulfonamido)-4-oxo-9-phenylnonanoic acid?
The IUPAC name of (3S)-3-(benzenesulfonamido)-4-oxo-9-phenylnonanoic acid (CID 23645962) is (3S)-3-(benzenesulfonamido)-4-oxo-9-phenylnonanoic acid.
What is the SMILES notation for (3S)-3-(benzenesulfonamido)-4-oxo-9-phenylnonanoic acid?
The canonical SMILES for (3S)-3-(benzenesulfonamido)-4-oxo-9-phenylnonanoic acid is O=C(O)C[C@H](NS(=O)(=O)c1ccccc1)C(=O)CCCCCc1ccccc1.
What is the InChIKey of (3S)-3-(benzenesulfonamido)-4-oxo-9-phenylnonanoic acid?
The InChIKey is INMDVQGBVRNOHZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25NO5S/c23-20(15-9-2-6-12-17-10-4-1-5-11-17)19(16-21(24)25)22-28(26,27)18-13-7-3-8-14-18/h1,3-5,7-8,10-11,13-14,19,22H,2,6,9,12,15-16H2,(H,24,25)/t19-/m0/s1.
What are the key properties of (3S)-3-(benzenesulfonamido)-4-oxo-9-phenylnonanoic acid?
(3S)-3-(benzenesulfonamido)-4-oxo-9-phenylnonanoic acid has a molecular weight of 403.50 g/mol, XLogP of 3.18, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(benzenesulfonamido)-4-oxo-9-phenylnonanoic acid is sourced from PubChem (CID 23645962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).