4-(hydroxyamino)-N-[(2R,3S)-2-hydroxy-3-(2-hydroxyhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide

C20H30N4O5S — CID 172877048

IUPAC4-(hydroxyamino)-N-[(2R,3S)-2-hydroxy-3-(2-hydroxyhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NNO)S(=O)(=O)c1ccc(NO)cc1
InChIInChI=1S/C20H30N4O5S/c1-15(2)13-24(30(28,29)18-10-8-17(22-26)9-11-18)14-20(25)19(21-23-27)12-16-6-4-3-5-7-16/h3-11,15,19-23,25-27H,12-14H2,1-2H3/t19-,20+/m0/s1
InChIKeyACNDLIINPXKMQA-VQTJNVASSA-N
MW438.55 g/mol
LogP1.59
Rot. Bonds12

About 4-(hydroxyamino)-N-[(2R,3S)-2-hydroxy-3-(2-hydroxyhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide

4-(hydroxyamino)-N-[(2R,3S)-2-hydroxy-3-(2-hydroxyhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 172877048) has the molecular formula C20H30N4O5S and a molecular weight of 438.55 g/mol. Its IUPAC name is 4-(hydroxyamino)-N-[(2R,3S)-2-hydroxy-3-(2-hydroxyhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(hydroxyamino)-N-[(2R,3S)-2-hydroxy-3-(2-hydroxyhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
PubChem CID172877048
Molecular FormulaC20H30N4O5S
Molecular Weight438.55 g/mol
Exact Mass438.19
IUPAC Name4-(hydroxyamino)-N-[(2R,3S)-2-hydroxy-3-(2-hydroxyhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NNO)S(=O)(=O)c1ccc(NO)cc1
InChIInChI=1S/C20H30N4O5S/c1-15(2)13-24(30(28,29)18-10-8-17(22-26)9-11-18)14-20(25)19(21-23-27)12-16-6-4-3-5-7-16/h3-11,15,19-23,25-27H,12-14H2,1-2H3/t19-,20+/m0/s1
InChIKeyACNDLIINPXKMQA-VQTJNVASSA-N
XLogP1.59
TPSA134.16 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 51.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxyamino)-N-[(2R,3S)-2-hydroxy-3-(2-hydroxyhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-(hydroxyamino)-N-[(2R,3S)-2-hydroxy-3-(2-hydroxyhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide (CID 172877048) is 4-(hydroxyamino)-N-[(2R,3S)-2-hydroxy-3-(2-hydroxyhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-(hydroxyamino)-N-[(2R,3S)-2-hydroxy-3-(2-hydroxyhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-(hydroxyamino)-N-[(2R,3S)-2-hydroxy-3-(2-hydroxyhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NNO)S(=O)(=O)c1ccc(NO)cc1.
What is the InChIKey of 4-(hydroxyamino)-N-[(2R,3S)-2-hydroxy-3-(2-hydroxyhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is ACNDLIINPXKMQA-VQTJNVASSA-N. The full InChI is InChI=1S/C20H30N4O5S/c1-15(2)13-24(30(28,29)18-10-8-17(22-26)9-11-18)14-20(25)19(21-23-27)12-16-6-4-3-5-7-16/h3-11,15,19-23,25-27H,12-14H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of 4-(hydroxyamino)-N-[(2R,3S)-2-hydroxy-3-(2-hydroxyhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?
4-(hydroxyamino)-N-[(2R,3S)-2-hydroxy-3-(2-hydroxyhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 438.55 g/mol, XLogP of 1.59, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxyamino)-N-[(2R,3S)-2-hydroxy-3-(2-hydroxyhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 172877048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).