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

C21H32N4O3S — CID 172877336

IUPAC4-amino-N-[(2R,3S)-2-hydroxy-3-(2-methylhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCNN[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C21H32N4O3S/c1-16(2)14-25(29(27,28)19-11-9-18(22)10-12-19)15-21(26)20(24-23-3)13-17-7-5-4-6-8-17/h4-12,16,20-21,23-24,26H,13-15,22H2,1-3H3/t20-,21+/m0/s1
InChIKeyDFOOPAGIXOQUHO-LEWJYISDSA-N
MW420.58 g/mol
LogP1.61
Rot. Bonds11

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

4-amino-N-[(2R,3S)-2-hydroxy-3-(2-methylhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 172877336) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is 4-amino-N-[(2R,3S)-2-hydroxy-3-(2-methylhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[(2R,3S)-2-hydroxy-3-(2-methylhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
PubChem CID172877336
Molecular FormulaC21H32N4O3S
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC Name4-amino-N-[(2R,3S)-2-hydroxy-3-(2-methylhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCNN[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C21H32N4O3S/c1-16(2)14-25(29(27,28)19-11-9-18(22)10-12-19)15-21(26)20(24-23-3)13-17-7-5-4-6-8-17/h4-12,16,20-21,23-24,26H,13-15,22H2,1-3H3/t20-,21+/m0/s1
InChIKeyDFOOPAGIXOQUHO-LEWJYISDSA-N
XLogP1.61
TPSA107.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 46780138
N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
CID 5276489
N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,4-dihydroxybenzamide
CID 176513917
[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(1,1-dideuterio-2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87508645
butane;ethane;methoxymethyl N-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 142066892
N-[(2S,3R)-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
CID 58779290
[(2S,3R)-4-[(4-bromophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 67309517
N-[4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 21060799
(2S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]piperidine-2-carboxamide
CID 164618374
N-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 59054870
N-[(2S)-4-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
CID 57205000
3,4-diamino-N-[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 77171197

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2R,3S)-2-hydroxy-3-(2-methylhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-amino-N-[(2R,3S)-2-hydroxy-3-(2-methylhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide (CID 172877336) is 4-amino-N-[(2R,3S)-2-hydroxy-3-(2-methylhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-N-[(2R,3S)-2-hydroxy-3-(2-methylhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-amino-N-[(2R,3S)-2-hydroxy-3-(2-methylhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide is CNN[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 4-amino-N-[(2R,3S)-2-hydroxy-3-(2-methylhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is DFOOPAGIXOQUHO-LEWJYISDSA-N. The full InChI is InChI=1S/C21H32N4O3S/c1-16(2)14-25(29(27,28)19-11-9-18(22)10-12-19)15-21(26)20(24-23-3)13-17-7-5-4-6-8-17/h4-12,16,20-21,23-24,26H,13-15,22H2,1-3H3/t20-,21+/m0/s1.
What are the key properties of 4-amino-N-[(2R,3S)-2-hydroxy-3-(2-methylhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide?
4-amino-N-[(2R,3S)-2-hydroxy-3-(2-methylhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 420.58 g/mol, XLogP of 1.61, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2R,3S)-2-hydroxy-3-(2-methylhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 172877336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).