4-amino-N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yloxan-3-yl]benzenesulfonamide

C23H23N3O5S — CID 126673697

IUPAC4-amino-N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yloxan-3-yl]benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)N[C@@H]2COC[C@H](N3c4ccccc4Oc4ccccc43)[C@H]2O)cc1
InChIInChI=1S/C23H23N3O5S/c24-15-9-11-16(12-10-15)32(28,29)25-17-13-30-14-20(23(17)27)26-18-5-1-3-7-21(18)31-22-8-4-2-6-19(22)26/h1-12,17,20,23,25,27H,13-14,24H2/t17-,20+,23+/m1/s1
InChIKeyHMLOAPNEVLDJNQ-MONBJTKQSA-N
MW453.52 g/mol
LogP2.62
Rot. Bonds4

About 4-amino-N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yloxan-3-yl]benzenesulfonamide

4-amino-N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yloxan-3-yl]benzenesulfonamide (PubChem CID 126673697) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is 4-amino-N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yloxan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yloxan-3-yl]benzenesulfonamide
PubChem CID126673697
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name4-amino-N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yloxan-3-yl]benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)N[C@@H]2COC[C@H](N3c4ccccc4Oc4ccccc43)[C@H]2O)cc1
InChIInChI=1S/C23H23N3O5S/c24-15-9-11-16(12-10-15)32(28,29)25-17-13-30-14-20(23(17)27)26-18-5-1-3-7-21(18)31-22-8-4-2-6-19(22)26/h1-12,17,20,23,25,27H,13-14,24H2/t17-,20+,23+/m1/s1
InChIKeyHMLOAPNEVLDJNQ-MONBJTKQSA-N
XLogP2.62
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yloxan-3-yl]benzenesulfonamide?
The IUPAC name of 4-amino-N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yloxan-3-yl]benzenesulfonamide (CID 126673697) is 4-amino-N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yloxan-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-amino-N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yloxan-3-yl]benzenesulfonamide?
The canonical SMILES for 4-amino-N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yloxan-3-yl]benzenesulfonamide is Nc1ccc(S(=O)(=O)N[C@@H]2COC[C@H](N3c4ccccc4Oc4ccccc43)[C@H]2O)cc1.
What is the InChIKey of 4-amino-N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yloxan-3-yl]benzenesulfonamide?
The InChIKey is HMLOAPNEVLDJNQ-MONBJTKQSA-N. The full InChI is InChI=1S/C23H23N3O5S/c24-15-9-11-16(12-10-15)32(28,29)25-17-13-30-14-20(23(17)27)26-18-5-1-3-7-21(18)31-22-8-4-2-6-19(22)26/h1-12,17,20,23,25,27H,13-14,24H2/t17-,20+,23+/m1/s1.
What are the key properties of 4-amino-N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yloxan-3-yl]benzenesulfonamide?
4-amino-N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yloxan-3-yl]benzenesulfonamide has a molecular weight of 453.52 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yloxan-3-yl]benzenesulfonamide is sourced from PubChem (CID 126673697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).