N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride

C20H29ClN2O4S — CID 87740079

IUPACN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride
SMILESCC(C)(C)ON(C[C@@H](O)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C20H28N2O4S.ClH/c1-20(2,3)26-22(27(24,25)17-12-8-5-9-13-17)15-19(23)18(21)14-16-10-6-4-7-11-16;/h4-13,18-19,23H,14-15,21H2,1-3H3;1H/t18-,19+;/m0./s1
InChIKeyLGLZSAIKRSFYDA-GRTNUQQKSA-N
MW428.98 g/mol
LogP2.76
Rot. Bonds8

About N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride

N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride (PubChem CID 87740079) has the molecular formula C20H29ClN2O4S and a molecular weight of 428.98 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride
PubChem CID87740079
Molecular FormulaC20H29ClN2O4S
Molecular Weight428.98 g/mol
Exact Mass428.15
IUPAC NameN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride
SMILESCC(C)(C)ON(C[C@@H](O)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C20H28N2O4S.ClH/c1-20(2,3)26-22(27(24,25)17-12-8-5-9-13-17)15-19(23)18(21)14-16-10-6-4-7-11-16;/h4-13,18-19,23H,14-15,21H2,1-3H3;1H/t18-,19+;/m0./s1
InChIKeyLGLZSAIKRSFYDA-GRTNUQQKSA-N
XLogP2.76
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.98
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclohexylbenzenesulfonamide
CID 10222783
tert-butyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate
CID 59890919
3-amino-N-(3-amino-2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide
CID 18731934
4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]benzenesulfonamide
CID 25270212
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-hydroxy-N-(2-methylpropyl)benzenesulfonamide
CID 59132382
tert-butyl N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(benzylamino)carbamate
CID 67669797
3-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-chloro-N-(2-methylpropyl)benzenesulfonamide
CID 66891192
N-(3-amino-2-hydroxy-4-phenylbutyl)-N-cyclopropyl-4-fluorobenzenesulfonamide
CID 175231730
(2S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol
CID 154522413
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
(2S,3S)-3-amino-1-[amino(2-methylpropyl)amino]-4-phenylbutan-2-ol
CID 10514918

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride?
The IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride (CID 87740079) is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride is CC(C)(C)ON(C[C@@H](O)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1ccccc1.Cl.
What is the InChIKey of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride?
The InChIKey is LGLZSAIKRSFYDA-GRTNUQQKSA-N. The full InChI is InChI=1S/C20H28N2O4S.ClH/c1-20(2,3)26-22(27(24,25)17-12-8-5-9-13-17)15-19(23)18(21)14-16-10-6-4-7-11-16;/h4-13,18-19,23H,14-15,21H2,1-3H3;1H/t18-,19+;/m0./s1.
What are the key properties of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride?
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride has a molecular weight of 428.98 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 87740079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).