N-[(1S,2R)-1-amino-2-hydroxypropyl]-N-benzyl-3-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride

C20H29ClN2O4S — CID 69223177

IUPACN-[(1S,2R)-1-amino-2-hydroxypropyl]-N-benzyl-3-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride
SMILESC[C@@H](O)[C@@H](N)N(Cc1ccccc1)S(=O)(=O)c1cccc(OC(C)(C)C)c1.Cl
InChIInChI=1S/C20H28N2O4S.ClH/c1-15(23)19(21)22(14-16-9-6-5-7-10-16)27(24,25)18-12-8-11-17(13-18)26-20(2,3)4;/h5-13,15,19,23H,14,21H2,1-4H3;1H/t15-,19+;/m1./s1
InChIKeyUKBNIWGWKMWHKT-WSCVZUBPSA-N
MW428.98 g/mol
LogP3.14
Rot. Bonds7

About N-[(1S,2R)-1-amino-2-hydroxypropyl]-N-benzyl-3-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride

N-[(1S,2R)-1-amino-2-hydroxypropyl]-N-benzyl-3-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride (PubChem CID 69223177) has the molecular formula C20H29ClN2O4S and a molecular weight of 428.98 g/mol. Its IUPAC name is N-[(1S,2R)-1-amino-2-hydroxypropyl]-N-benzyl-3-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(1S,2R)-1-amino-2-hydroxypropyl]-N-benzyl-3-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride
PubChem CID69223177
Molecular FormulaC20H29ClN2O4S
Molecular Weight428.98 g/mol
Exact Mass428.15
IUPAC NameN-[(1S,2R)-1-amino-2-hydroxypropyl]-N-benzyl-3-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride
SMILESC[C@@H](O)[C@@H](N)N(Cc1ccccc1)S(=O)(=O)c1cccc(OC(C)(C)C)c1.Cl
InChIInChI=1S/C20H28N2O4S.ClH/c1-15(23)19(21)22(14-16-9-6-5-7-10-16)27(24,25)18-12-8-11-17(13-18)26-20(2,3)4;/h5-13,15,19,23H,14,21H2,1-4H3;1H/t15-,19+;/m1./s1
InChIKeyUKBNIWGWKMWHKT-WSCVZUBPSA-N
XLogP3.14
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.98
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(1S,2R)-1-amino-2-hydroxypropyl]-N-benzyl-3-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-1-amino-2-hydroxypropyl]-N-benzyl-3-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride?
The IUPAC name of N-[(1S,2R)-1-amino-2-hydroxypropyl]-N-benzyl-3-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride (CID 69223177) is N-[(1S,2R)-1-amino-2-hydroxypropyl]-N-benzyl-3-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[(1S,2R)-1-amino-2-hydroxypropyl]-N-benzyl-3-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[(1S,2R)-1-amino-2-hydroxypropyl]-N-benzyl-3-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride is C[C@@H](O)[C@@H](N)N(Cc1ccccc1)S(=O)(=O)c1cccc(OC(C)(C)C)c1.Cl.
What is the InChIKey of N-[(1S,2R)-1-amino-2-hydroxypropyl]-N-benzyl-3-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride?
The InChIKey is UKBNIWGWKMWHKT-WSCVZUBPSA-N. The full InChI is InChI=1S/C20H28N2O4S.ClH/c1-15(23)19(21)22(14-16-9-6-5-7-10-16)27(24,25)18-12-8-11-17(13-18)26-20(2,3)4;/h5-13,15,19,23H,14,21H2,1-4H3;1H/t15-,19+;/m1./s1.
What are the key properties of N-[(1S,2R)-1-amino-2-hydroxypropyl]-N-benzyl-3-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride?
N-[(1S,2R)-1-amino-2-hydroxypropyl]-N-benzyl-3-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride has a molecular weight of 428.98 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-1-amino-2-hydroxypropyl]-N-benzyl-3-[(2-methylpropan-2-yl)oxy]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 69223177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).