N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-4-nitrobenzenesulfonamide

C15H16N2O5S — CID 40648047

IUPACN-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-4-nitrobenzenesulfonamide
SMILESC[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C15H16N2O5S/c1-11(15(18)12-5-3-2-4-6-12)16-23(21,22)14-9-7-13(8-10-14)17(19)20/h2-11,15-16,18H,1H3/t11-,15-/m1/s1
InChIKeyHESJENVBIHQOEH-IAQYHMDHSA-N
MW336.37 g/mol
LogP2.00
Rot. Bonds6

About N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-4-nitrobenzenesulfonamide

N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-4-nitrobenzenesulfonamide (PubChem CID 40648047) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-4-nitrobenzenesulfonamide
PubChem CID40648047
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC NameN-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-4-nitrobenzenesulfonamide
SMILESC[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C15H16N2O5S/c1-11(15(18)12-5-3-2-4-6-12)16-23(21,22)14-9-7-13(8-10-14)17(19)20/h2-11,15-16,18H,1H3/t11-,15-/m1/s1
InChIKeyHESJENVBIHQOEH-IAQYHMDHSA-N
XLogP2.00
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-4-nitrobenzenesulfonamide
CID 40648034
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]benzenesulfonamide
CID 13293571
4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 625966
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 11162537
4-chloro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]benzenesulfonamide
CID 10471593
[(2S,3S)-3-[(4-nitrophenyl)sulfonylamino]butan-2-yl]carbamic acid
CID 146597125
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-nitrobenzenesulfonamide
CID 7062737
3-[(4-nitrophenyl)sulfonylamino]butan-2-yl carbamate
CID 175152926
N-[(2R)-4-(3,4-dimethoxyphenyl)-1-hydroxy-1-phenylbutan-2-yl]-4-nitrobenzenesulfonamide
CID 102189950
(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
CID 10833497
N-[(2R)-1-(4-nitroanilino)propan-2-yl]benzenesulfonamide
CID 7302026
N-(1-cyanoethyl)-4-nitrobenzenesulfonamide
CID 61122442

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-4-nitrobenzenesulfonamide (CID 40648047) is N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-4-nitrobenzenesulfonamide is C[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](O)c1ccccc1.
What is the InChIKey of N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-4-nitrobenzenesulfonamide?
The InChIKey is HESJENVBIHQOEH-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-11(15(18)12-5-3-2-4-6-12)16-23(21,22)14-9-7-13(8-10-14)17(19)20/h2-11,15-16,18H,1H3/t11-,15-/m1/s1.
What are the key properties of N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-4-nitrobenzenesulfonamide?
N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-4-nitrobenzenesulfonamide has a molecular weight of 336.37 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 40648047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).