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

C20H27N3O5S — CID 10112927

IUPACN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
SMILESCC(C)CN(C[C@@H](O)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H27N3O5S/c1-15(2)13-22(14-20(24)19(21)12-16-6-4-3-5-7-16)29(27,28)18-10-8-17(9-11-18)23(25)26/h3-11,15,19-20,24H,12-14,21H2,1-2H3/t19-,20+/m0/s1
InChIKeyBPRSPRGTVGSTKD-VQTJNVASSA-N
MW421.52 g/mol
LogP2.17
Rot. Bonds10

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

N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide (PubChem CID 10112927) has the molecular formula C20H27N3O5S and a molecular weight of 421.52 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
PubChem CID10112927
Molecular FormulaC20H27N3O5S
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC NameN-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
SMILESCC(C)CN(C[C@@H](O)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H27N3O5S/c1-15(2)13-22(14-20(24)19(21)12-16-6-4-3-5-7-16)29(27,28)18-10-8-17(9-11-18)23(25)26/h3-11,15,19-20,24H,12-14,21H2,1-2H3/t19-,20+/m0/s1
InChIKeyBPRSPRGTVGSTKD-VQTJNVASSA-N
XLogP2.17
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.17
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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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide (CID 10112927) is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide is CC(C)CN(C[C@@H](O)[C@@H](N)Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide?
The InChIKey is BPRSPRGTVGSTKD-VQTJNVASSA-N. The full InChI is InChI=1S/C20H27N3O5S/c1-15(2)13-22(14-20(24)19(21)12-16-6-4-3-5-7-16)29(27,28)18-10-8-17(9-11-18)23(25)26/h3-11,15,19-20,24H,12-14,21H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide?
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide has a molecular weight of 421.52 g/mol, XLogP of 2.17, 10 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-(2-methylpropyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 10112927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).