N-[2-[[4-[3-(3-methoxyphenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide

C21H30N2O4S — CID 67782256

IUPACN-[2-[[4-[3-(3-methoxyphenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide
SMILESCOc1cccc(CCCOc2ccc(CNC(C)CNS(C)(=O)=O)cc2)c1
InChIInChI=1S/C21H30N2O4S/c1-17(15-23-28(3,24)25)22-16-19-9-11-20(12-10-19)27-13-5-7-18-6-4-8-21(14-18)26-2/h4,6,8-12,14,17,22-23H,5,7,13,15-16H2,1-3H3
InChIKeyRNZBGFVERABOAT-UHFFFAOYSA-N
MW406.55 g/mol
LogP2.73
Rot. Bonds12

About N-[2-[[4-[3-(3-methoxyphenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide

N-[2-[[4-[3-(3-methoxyphenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide (PubChem CID 67782256) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is N-[2-[[4-[3-(3-methoxyphenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-[3-(3-methoxyphenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide
PubChem CID67782256
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC NameN-[2-[[4-[3-(3-methoxyphenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide
SMILESCOc1cccc(CCCOc2ccc(CNC(C)CNS(C)(=O)=O)cc2)c1
InChIInChI=1S/C21H30N2O4S/c1-17(15-23-28(3,24)25)22-16-19-9-11-20(12-10-19)27-13-5-7-18-6-4-8-21(14-18)26-2/h4,6,8-12,14,17,22-23H,5,7,13,15-16H2,1-3H3
InChIKeyRNZBGFVERABOAT-UHFFFAOYSA-N
XLogP2.73
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.73
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

N-[2-[[4-[3-(2-bromophenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide
CID 67648076
N-[3-hydroxy-2-[[4-(3-phenylpropoxy)phenyl]methylamino]propyl]methanesulfonamide
CID 70001483
(2S)-1-methoxy-N-[(3-methoxyphenyl)methyl]propan-2-amine
CID 781281
1-(4-methoxyphenyl)-N-[3-(3-methoxyphenyl)propyl]propan-2-amine
CID 110185121
N-[(1R)-1-[4-[4-(3-methoxyphenoxy)butyl]phenyl]ethyl]methanesulfonamide
CID 159035383
1-N-tert-butyl-2-N-[(3-methoxyphenyl)methyl]propane-1,2-diamine
CID 113407506
1-chloro-N-[(3-methoxyphenyl)methyl]propan-2-amine
CID 65025454
2-[(3-methoxyphenyl)methylamino]propan-1-ol
CID 43499761
N-[(4-butoxyphenyl)methyl]methanesulfonamide
CID 22246920
N-benzyl-2-(3-methoxyphenyl)ethanesulfonamide
CID 110408872
N-[3-(3-methoxyphenyl)propoxy]methanamine
CID 117126893
3-[(3-methoxyphenyl)methylamino]butan-1-ol
CID 78998469

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-(3-methoxyphenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide?
The IUPAC name of N-[2-[[4-[3-(3-methoxyphenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide (CID 67782256) is N-[2-[[4-[3-(3-methoxyphenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[4-[3-(3-methoxyphenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide?
The canonical SMILES for N-[2-[[4-[3-(3-methoxyphenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide is COc1cccc(CCCOc2ccc(CNC(C)CNS(C)(=O)=O)cc2)c1.
What is the InChIKey of N-[2-[[4-[3-(3-methoxyphenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide?
The InChIKey is RNZBGFVERABOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-17(15-23-28(3,24)25)22-16-19-9-11-20(12-10-19)27-13-5-7-18-6-4-8-21(14-18)26-2/h4,6,8-12,14,17,22-23H,5,7,13,15-16H2,1-3H3.
What are the key properties of N-[2-[[4-[3-(3-methoxyphenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide?
N-[2-[[4-[3-(3-methoxyphenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide has a molecular weight of 406.55 g/mol, XLogP of 2.73, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[3-(3-methoxyphenyl)propoxy]phenyl]methylamino]propyl]methanesulfonamide is sourced from PubChem (CID 67782256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).