N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]benzenesulfonamide;oxalic acid

C19H24N2O9S — CID 12681895

IUPACN-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]benzenesulfonamide;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(NCCNCC(O)COc1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C17H22N2O5S.C2H2O4/c20-14-6-8-16(9-7-14)24-13-15(21)12-18-10-11-19-25(22,23)17-4-2-1-3-5-17;3-1(4)2(5)6/h1-9,15,18-21H,10-13H2;(H,3,4)(H,5,6)
InChIKeySZXRASGJBWRCPF-UHFFFAOYSA-N
MW456.47 g/mol
LogP-0.14
Rot. Bonds10

About N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]benzenesulfonamide;oxalic acid

N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]benzenesulfonamide;oxalic acid (PubChem CID 12681895) has the molecular formula C19H24N2O9S and a molecular weight of 456.47 g/mol. Its IUPAC name is N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]benzenesulfonamide;oxalic acid.

Molecular Properties

Compound NameN-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]benzenesulfonamide;oxalic acid
PubChem CID12681895
Molecular FormulaC19H24N2O9S
Molecular Weight456.47 g/mol
Exact Mass456.12
IUPAC NameN-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]benzenesulfonamide;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(NCCNCC(O)COc1ccc(O)cc1)c1ccccc1
InChIInChI=1S/C17H22N2O5S.C2H2O4/c20-14-6-8-16(9-7-14)24-13-15(21)12-18-10-11-19-25(22,23)17-4-2-1-3-5-17;3-1(4)2(5)6/h1-9,15,18-21H,10-13H2;(H,3,4)(H,5,6)
InChIKeySZXRASGJBWRCPF-UHFFFAOYSA-N
XLogP-0.14
TPSA182.49 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 5-0.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-hydroxyphenoxy)propyl]amino]ethyl]benzenesulfonamide;oxalic acid?
The IUPAC name of N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]benzenesulfonamide;oxalic acid (CID 12681895) is N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]benzenesulfonamide;oxalic acid.
What is the SMILES notation for N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]benzenesulfonamide;oxalic acid?
The canonical SMILES for N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]benzenesulfonamide;oxalic acid is O=C(O)C(=O)O.O=S(=O)(NCCNCC(O)COc1ccc(O)cc1)c1ccccc1.
What is the InChIKey of N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]benzenesulfonamide;oxalic acid?
The InChIKey is SZXRASGJBWRCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S.C2H2O4/c20-14-6-8-16(9-7-14)24-13-15(21)12-18-10-11-19-25(22,23)17-4-2-1-3-5-17;3-1(4)2(5)6/h1-9,15,18-21H,10-13H2;(H,3,4)(H,5,6).
What are the key properties of N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]benzenesulfonamide;oxalic acid?
N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]benzenesulfonamide;oxalic acid has a molecular weight of 456.47 g/mol, XLogP of -0.14, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]benzenesulfonamide;oxalic acid is sourced from PubChem (CID 12681895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).