4-[1-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-N-methylbenzenesulfonamide

C20H25N3O3S — CID 119109055

IUPAC4-[1-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(C(C)NCc2cccc(OCCCC#N)c2)cc1
InChIInChI=1S/C20H25N3O3S/c1-16(18-8-10-20(11-9-18)27(24,25)22-2)23-15-17-6-5-7-19(14-17)26-13-4-3-12-21/h5-11,14,16,22-23H,3-4,13,15H2,1-2H3
InChIKeyZZGLANVBJMDWCU-UHFFFAOYSA-N
MW387.51 g/mol
LogP3.13
Rot. Bonds10

About 4-[1-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-N-methylbenzenesulfonamide

4-[1-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-N-methylbenzenesulfonamide (PubChem CID 119109055) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 4-[1-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[1-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-N-methylbenzenesulfonamide
PubChem CID119109055
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name4-[1-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(C(C)NCc2cccc(OCCCC#N)c2)cc1
InChIInChI=1S/C20H25N3O3S/c1-16(18-8-10-20(11-9-18)27(24,25)22-2)23-15-17-6-5-7-19(14-17)26-13-4-3-12-21/h5-11,14,16,22-23H,3-4,13,15H2,1-2H3
InChIKeyZZGLANVBJMDWCU-UHFFFAOYSA-N
XLogP3.13
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.13
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

4-[3-[[1-(3-ethoxyphenyl)ethylamino]methyl]phenoxy]butanenitrile
CID 119109131
4-[3-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]phenoxy]butanenitrile
CID 119108888
2-[3-[[1-(4-bromophenyl)ethylamino]methyl]phenoxy]acetonitrile
CID 61034921
1-(4-methylphenyl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 60958113
(1R)-1-(4-methylphenyl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 81347368
1-(4-bromophenyl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 60955137
2-[3-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81362047
4-[4-[1-(methylamino)ethyl]phenoxy]butanenitrile
CID 60880983
5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile
CID 119115335
5-[3-[1-(methylamino)ethyl]phenoxy]pentanenitrile
CID 54965992
4-[3-[[1-(2-fluorophenyl)propan-2-ylamino]methyl]phenoxy]butanenitrile
CID 119109042
4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile
CID 119108791

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[1-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-N-methylbenzenesulfonamide (CID 119109055) is 4-[1-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[1-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[1-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(C(C)NCc2cccc(OCCCC#N)c2)cc1.
What is the InChIKey of 4-[1-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-N-methylbenzenesulfonamide?
The InChIKey is ZZGLANVBJMDWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-16(18-8-10-20(11-9-18)27(24,25)22-2)23-15-17-6-5-7-19(14-17)26-13-4-3-12-21/h5-11,14,16,22-23H,3-4,13,15H2,1-2H3.
What are the key properties of 4-[1-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-N-methylbenzenesulfonamide?
4-[1-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-N-methylbenzenesulfonamide has a molecular weight of 387.51 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 119109055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).