N-[3-hydroxy-2-[[4-(3-phenylpropoxy)phenyl]methylamino]propyl]methanesulfonamide

C20H28N2O4S — CID 70001483

IUPACN-[3-hydroxy-2-[[4-(3-phenylpropoxy)phenyl]methylamino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCC(CO)NCc1ccc(OCCCc2ccccc2)cc1
InChIInChI=1S/C20H28N2O4S/c1-27(24,25)22-15-19(16-23)21-14-18-9-11-20(12-10-18)26-13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12,19,21-23H,5,8,13-16H2,1H3
InChIKeyHXYNDQKMUPXODH-UHFFFAOYSA-N
MW392.52 g/mol
LogP1.70
Rot. Bonds12

About N-[3-hydroxy-2-[[4-(3-phenylpropoxy)phenyl]methylamino]propyl]methanesulfonamide

N-[3-hydroxy-2-[[4-(3-phenylpropoxy)phenyl]methylamino]propyl]methanesulfonamide (PubChem CID 70001483) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is N-[3-hydroxy-2-[[4-(3-phenylpropoxy)phenyl]methylamino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-hydroxy-2-[[4-(3-phenylpropoxy)phenyl]methylamino]propyl]methanesulfonamide
PubChem CID70001483
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC NameN-[3-hydroxy-2-[[4-(3-phenylpropoxy)phenyl]methylamino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCC(CO)NCc1ccc(OCCCc2ccccc2)cc1
InChIInChI=1S/C20H28N2O4S/c1-27(24,25)22-15-19(16-23)21-14-18-9-11-20(12-10-18)26-13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12,19,21-23H,5,8,13-16H2,1H3
InChIKeyHXYNDQKMUPXODH-UHFFFAOYSA-N
XLogP1.70
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 51.70
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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Related Compounds

N-[2-[[4-[3-(3-methoxyphenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide
CID 67782256
N-[2-[[4-[3-(2-bromophenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide
CID 67648076
2-[(4-propoxyphenyl)methylamino]propane-1,3-diol
CID 65312708
N-[(4-butoxyphenyl)methyl]-1,3-diphenylpropan-2-amine
CID 97301836
N-[(4-butoxyphenyl)methyl]methanesulfonamide
CID 22246920
(2R)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropan-1-ol
CID 104922945
2-[(4-butoxyphenyl)methylamino]-2-phenylethanol
CID 119134482
4-oxo-4-[[4-(3-phenylpropoxy)phenyl]methylamino]butanoic acid
CID 20990989
N-[(4-pentoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804818
(2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 120511483
4-[4-(3-phenylpropoxy)phenyl]butan-2-amine
CID 43094230
2-[[4-[3-(3-fluorophenyl)propoxy]phenyl]methylamino]-3-hydroxypropanamide
CID 19388171

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-2-[[4-(3-phenylpropoxy)phenyl]methylamino]propyl]methanesulfonamide?
The IUPAC name of N-[3-hydroxy-2-[[4-(3-phenylpropoxy)phenyl]methylamino]propyl]methanesulfonamide (CID 70001483) is N-[3-hydroxy-2-[[4-(3-phenylpropoxy)phenyl]methylamino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-hydroxy-2-[[4-(3-phenylpropoxy)phenyl]methylamino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-hydroxy-2-[[4-(3-phenylpropoxy)phenyl]methylamino]propyl]methanesulfonamide is CS(=O)(=O)NCC(CO)NCc1ccc(OCCCc2ccccc2)cc1.
What is the InChIKey of N-[3-hydroxy-2-[[4-(3-phenylpropoxy)phenyl]methylamino]propyl]methanesulfonamide?
The InChIKey is HXYNDQKMUPXODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-27(24,25)22-15-19(16-23)21-14-18-9-11-20(12-10-18)26-13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12,19,21-23H,5,8,13-16H2,1H3.
What are the key properties of N-[3-hydroxy-2-[[4-(3-phenylpropoxy)phenyl]methylamino]propyl]methanesulfonamide?
N-[3-hydroxy-2-[[4-(3-phenylpropoxy)phenyl]methylamino]propyl]methanesulfonamide has a molecular weight of 392.52 g/mol, XLogP of 1.70, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-2-[[4-(3-phenylpropoxy)phenyl]methylamino]propyl]methanesulfonamide is sourced from PubChem (CID 70001483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).