N-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethyl]-4-methoxybenzenesulfonamide

C24H32N4O3S — CID 18349562

IUPACN-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2ccc(C(C)(C)NCCCn3ccnc3)cc2)cc1
InChIInChI=1S/C24H32N4O3S/c1-24(2,26-14-4-17-28-18-16-25-19-28)21-7-5-20(6-8-21)13-15-27-32(29,30)23-11-9-22(31-3)10-12-23/h5-12,16,18-19,26-27H,4,13-15,17H2,1-3H3
InChIKeyPQRJAEXFGCEEKS-UHFFFAOYSA-N
MW456.61 g/mol
LogP3.33
Rot. Bonds12

About N-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethyl]-4-methoxybenzenesulfonamide

N-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethyl]-4-methoxybenzenesulfonamide (PubChem CID 18349562) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is N-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethyl]-4-methoxybenzenesulfonamide
PubChem CID18349562
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC NameN-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2ccc(C(C)(C)NCCCn3ccnc3)cc2)cc1
InChIInChI=1S/C24H32N4O3S/c1-24(2,26-14-4-17-28-18-16-25-19-28)21-7-5-20(6-8-21)13-15-27-32(29,30)23-11-9-22(31-3)10-12-23/h5-12,16,18-19,26-27H,4,13-15,17H2,1-3H3
InChIKeyPQRJAEXFGCEEKS-UHFFFAOYSA-N
XLogP3.33
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethylsulfamoyl]-N-methylbenzamide
CID 18349778
4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-N,N-dipropylbenzenesulfonamide
CID 18349761
N-(3-imidazol-1-ylpropyl)-2-(4-phenylmethoxyphenyl)propan-2-amine;dihydrochloride
CID 18349638
[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl] pentanoate
CID 19429473
N-(3-imidazol-1-ylpropyl)-2-[4-(4-phenylmethoxyphenyl)phenyl]propan-2-amine
CID 18349622
N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)propan-2-amine
CID 19429444
4-hydrazinyl-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 19844131
1-(4-tert-butylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)-2-methylpropan-2-amine
CID 18349544
4-ethylsulfonyl-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 55915922
4-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 110316621
4-methoxy-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 110721099
N-(3-imidazol-1-ylpropyl)-4-methylsulfanylbenzenesulfonamide
CID 6459195

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethyl]-4-methoxybenzenesulfonamide (CID 18349562) is N-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCc2ccc(C(C)(C)NCCCn3ccnc3)cc2)cc1.
What is the InChIKey of N-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethyl]-4-methoxybenzenesulfonamide?
The InChIKey is PQRJAEXFGCEEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-24(2,26-14-4-17-28-18-16-25-19-28)21-7-5-20(6-8-21)13-15-27-32(29,30)23-11-9-22(31-3)10-12-23/h5-12,16,18-19,26-27H,4,13-15,17H2,1-3H3.
What are the key properties of N-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethyl]-4-methoxybenzenesulfonamide?
N-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethyl]-4-methoxybenzenesulfonamide has a molecular weight of 456.61 g/mol, XLogP of 3.33, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 18349562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).