4-[(3-morpholin-4-ylpropylamino)methyl]-N-(2-phenylethyl)benzenesulfonamide

C22H31N3O3S — CID 91407227

IUPAC4-[(3-morpholin-4-ylpropylamino)methyl]-N-(2-phenylethyl)benzenesulfonamide
SMILESO=S(=O)(NCCc1ccccc1)c1ccc(CNCCCN2CCOCC2)cc1
InChIInChI=1S/C22H31N3O3S/c26-29(27,24-13-11-20-5-2-1-3-6-20)22-9-7-21(8-10-22)19-23-12-4-14-25-15-17-28-18-16-25/h1-3,5-10,23-24H,4,11-19H2
InChIKeyGJEMERQHIPRXTM-UHFFFAOYSA-N
MW417.58 g/mol
LogP2.02
Rot. Bonds11

About 4-[(3-morpholin-4-ylpropylamino)methyl]-N-(2-phenylethyl)benzenesulfonamide

4-[(3-morpholin-4-ylpropylamino)methyl]-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 91407227) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 4-[(3-morpholin-4-ylpropylamino)methyl]-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3-morpholin-4-ylpropylamino)methyl]-N-(2-phenylethyl)benzenesulfonamide
PubChem CID91407227
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name4-[(3-morpholin-4-ylpropylamino)methyl]-N-(2-phenylethyl)benzenesulfonamide
SMILESO=S(=O)(NCCc1ccccc1)c1ccc(CNCCCN2CCOCC2)cc1
InChIInChI=1S/C22H31N3O3S/c26-29(27,24-13-11-20-5-2-1-3-6-20)22-9-7-21(8-10-22)19-23-12-4-14-25-15-17-28-18-16-25/h1-3,5-10,23-24H,4,11-19H2
InChIKeyGJEMERQHIPRXTM-UHFFFAOYSA-N
XLogP2.02
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-morpholin-4-yl-N-[[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]methyl]propan-1-amine
CID 24899046
4-(2-bromoethyl)-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 110316594
4-hydroxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 43348296
N-[(4-chlorophenyl)methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
CID 6457087
N-[(4-tert-butylphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 3152140
N-(2-morpholin-4-ylethyl)-4-[4-(2-morpholin-4-ylethylsulfamoyl)phenoxy]benzenesulfonamide
CID 2908203
4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile
CID 28672523
2-hydroxy-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 81242131
N-(2-morpholin-4-ylethyl)naphthalene-2-sulfonamide chloride
CID 45109707
N-[(3-chlorophenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 2991571
N-[(3-fluorophenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 3152143
N-[(3-methylphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;oxalic acid
CID 17053091

Frequently Asked Questions

What is the IUPAC name of 4-[(3-morpholin-4-ylpropylamino)methyl]-N-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of 4-[(3-morpholin-4-ylpropylamino)methyl]-N-(2-phenylethyl)benzenesulfonamide (CID 91407227) is 4-[(3-morpholin-4-ylpropylamino)methyl]-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for 4-[(3-morpholin-4-ylpropylamino)methyl]-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for 4-[(3-morpholin-4-ylpropylamino)methyl]-N-(2-phenylethyl)benzenesulfonamide is O=S(=O)(NCCc1ccccc1)c1ccc(CNCCCN2CCOCC2)cc1.
What is the InChIKey of 4-[(3-morpholin-4-ylpropylamino)methyl]-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is GJEMERQHIPRXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c26-29(27,24-13-11-20-5-2-1-3-6-20)22-9-7-21(8-10-22)19-23-12-4-14-25-15-17-28-18-16-25/h1-3,5-10,23-24H,4,11-19H2.
What are the key properties of 4-[(3-morpholin-4-ylpropylamino)methyl]-N-(2-phenylethyl)benzenesulfonamide?
4-[(3-morpholin-4-ylpropylamino)methyl]-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 417.58 g/mol, XLogP of 2.02, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-morpholin-4-ylpropylamino)methyl]-N-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 91407227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).