N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopropyl-4-nitrobenzenesulfonamide

C19H23N3O5S — CID 163213927

IUPACN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopropyl-4-nitrobenzenesulfonamide
SMILESN[C@@H](Cc1ccccc1)[C@H](O)CN(C1CC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H23N3O5S/c20-18(12-14-4-2-1-3-5-14)19(23)13-21(15-6-7-15)28(26,27)17-10-8-16(9-11-17)22(24)25/h1-5,8-11,15,18-19,23H,6-7,12-13,20H2/t18-,19+/m0/s1
InChIKeyMARIHTMZWMEUSF-RBUKOAKNSA-N
MW405.48 g/mol
LogP1.68
Rot. Bonds9

About N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopropyl-4-nitrobenzenesulfonamide

N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopropyl-4-nitrobenzenesulfonamide (PubChem CID 163213927) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopropyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopropyl-4-nitrobenzenesulfonamide
PubChem CID163213927
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC NameN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopropyl-4-nitrobenzenesulfonamide
SMILESN[C@@H](Cc1ccccc1)[C@H](O)CN(C1CC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H23N3O5S/c20-18(12-14-4-2-1-3-5-14)19(23)13-21(15-6-7-15)28(26,27)17-10-8-16(9-11-17)22(24)25/h1-5,8-11,15,18-19,23H,6-7,12-13,20H2/t18-,19+/m0/s1
InChIKeyMARIHTMZWMEUSF-RBUKOAKNSA-N
XLogP1.68
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-2-hydroxy-4-phenylbutyl)-N-cyclopropyl-4-fluorobenzenesulfonamide
CID 175231730
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclohexylbenzenesulfonamide
CID 10222783
N-cyclopropyl-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
CID 52568483
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfinamide
CID 71080611
benzyl N-[(2S,3R)-4-[benzenesulfonyl(cyclohexyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 508285
tris(4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide);bis(tert-butyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate);tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate;methane
CID 161478326
4-amino-N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 46780138
benzyl-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid
CID 23385504
(1R,2S)-1-amino-1-(4-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171260882
N-[(2S,3S)-3-amino-2-hydroxy-3-phenylpropyl]-3,4-dichloro-N-cyclobutylbenzenesulfonamide
CID 162644714
N-cyclohexyl-N-ethyl-4-nitrobenzenesulfonamide
CID 3319709
(2R,3S)-3-amino-1-nitro-4-phenylbutan-2-ol;hydrochloride
CID 71519985

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopropyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopropyl-4-nitrobenzenesulfonamide (CID 163213927) is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopropyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopropyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopropyl-4-nitrobenzenesulfonamide is N[C@@H](Cc1ccccc1)[C@H](O)CN(C1CC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopropyl-4-nitrobenzenesulfonamide?
The InChIKey is MARIHTMZWMEUSF-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H23N3O5S/c20-18(12-14-4-2-1-3-5-14)19(23)13-21(15-6-7-15)28(26,27)17-10-8-16(9-11-17)22(24)25/h1-5,8-11,15,18-19,23H,6-7,12-13,20H2/t18-,19+/m0/s1.
What are the key properties of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopropyl-4-nitrobenzenesulfonamide?
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopropyl-4-nitrobenzenesulfonamide has a molecular weight of 405.48 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-cyclopropyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 163213927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).