N-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl]benzenesulfonamide;oxalic acid

C20H26N2O8S — CID 13030971

IUPACN-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl]benzenesulfonamide;oxalic acid
SMILESCN(CCNS(=O)(=O)c1ccccc1)CC(O)COc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C18H24N2O4S.C2H2O4/c1-20(14-16(21)15-24-17-8-4-2-5-9-17)13-12-19-25(22,23)18-10-6-3-7-11-18;3-1(4)2(5)6/h2-11,16,19,21H,12-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyQRBNGYFXWDXWME-UHFFFAOYSA-N
MW454.50 g/mol
LogP0.49
Rot. Bonds10

About N-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl]benzenesulfonamide;oxalic acid

N-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl]benzenesulfonamide;oxalic acid (PubChem CID 13030971) has the molecular formula C20H26N2O8S and a molecular weight of 454.50 g/mol. Its IUPAC name is N-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl]benzenesulfonamide;oxalic acid.

Molecular Properties

Compound NameN-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl]benzenesulfonamide;oxalic acid
PubChem CID13030971
Molecular FormulaC20H26N2O8S
Molecular Weight454.50 g/mol
Exact Mass454.14
IUPAC NameN-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl]benzenesulfonamide;oxalic acid
SMILESCN(CCNS(=O)(=O)c1ccccc1)CC(O)COc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C18H24N2O4S.C2H2O4/c1-20(14-16(21)15-24-17-8-4-2-5-9-17)13-12-19-25(22,23)18-10-6-3-7-11-18;3-1(4)2(5)6/h2-11,16,19,21H,12-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyQRBNGYFXWDXWME-UHFFFAOYSA-N
XLogP0.49
TPSA153.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl]benzenesulfonamide;oxalic acid?
The IUPAC name of N-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl]benzenesulfonamide;oxalic acid (CID 13030971) is N-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl]benzenesulfonamide;oxalic acid.
What is the SMILES notation for N-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl]benzenesulfonamide;oxalic acid?
The canonical SMILES for N-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl]benzenesulfonamide;oxalic acid is CN(CCNS(=O)(=O)c1ccccc1)CC(O)COc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl]benzenesulfonamide;oxalic acid?
The InChIKey is QRBNGYFXWDXWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S.C2H2O4/c1-20(14-16(21)15-24-17-8-4-2-5-9-17)13-12-19-25(22,23)18-10-6-3-7-11-18;3-1(4)2(5)6/h2-11,16,19,21H,12-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl]benzenesulfonamide;oxalic acid?
N-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl]benzenesulfonamide;oxalic acid has a molecular weight of 454.50 g/mol, XLogP of 0.49, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl]benzenesulfonamide;oxalic acid is sourced from PubChem (CID 13030971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).