N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]benzenesulfonamide

C17H22N2O4S — CID 13030957

IUPACN-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCNCC(O)COc1ccccc1)c1ccccc1
InChIInChI=1S/C17H22N2O4S/c20-15(14-23-16-7-3-1-4-8-16)13-18-11-12-19-24(21,22)17-9-5-2-6-10-17/h1-10,15,18-20H,11-14H2
InChIKeyXSSXWVAFIYUELU-UHFFFAOYSA-N
MW350.44 g/mol
LogP0.99
Rot. Bonds10

About N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]benzenesulfonamide

N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]benzenesulfonamide (PubChem CID 13030957) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]benzenesulfonamide
PubChem CID13030957
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC NameN-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCNCC(O)COc1ccccc1)c1ccccc1
InChIInChI=1S/C17H22N2O4S/c20-15(14-23-16-7-3-1-4-8-16)13-18-11-12-19-24(21,22)17-9-5-2-6-10-17/h1-10,15,18-20H,11-14H2
InChIKeyXSSXWVAFIYUELU-UHFFFAOYSA-N
XLogP0.99
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]benzenesulfonamide?
The IUPAC name of N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]benzenesulfonamide (CID 13030957) is N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]benzenesulfonamide is O=S(=O)(NCCNCC(O)COc1ccccc1)c1ccccc1.
What is the InChIKey of N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]benzenesulfonamide?
The InChIKey is XSSXWVAFIYUELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c20-15(14-23-16-7-3-1-4-8-16)13-18-11-12-19-24(21,22)17-9-5-2-6-10-17/h1-10,15,18-20H,11-14H2.
What are the key properties of N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]benzenesulfonamide?
N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]benzenesulfonamide has a molecular weight of 350.44 g/mol, XLogP of 0.99, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 13030957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).