4-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethylsulfamoyl]-N-methylbenzamide

C25H33N5O3S — CID 18349778

IUPAC4-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethylsulfamoyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(S(=O)(=O)NCCc2ccc(C(C)(C)NCCCn3ccnc3)cc2)cc1
InChIInChI=1S/C25H33N5O3S/c1-25(2,28-14-4-17-30-18-16-27-19-30)22-9-5-20(6-10-22)13-15-29-34(32,33)23-11-7-21(8-12-23)24(31)26-3/h5-12,16,18-19,28-29H,4,13-15,17H2,1-3H3,(H,26,31)
InChIKeyRMPOYQWRDUMKMO-UHFFFAOYSA-N
MW483.64 g/mol
LogP2.68
Rot. Bonds12

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

4-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethylsulfamoyl]-N-methylbenzamide (PubChem CID 18349778) has the molecular formula C25H33N5O3S and a molecular weight of 483.64 g/mol. Its IUPAC name is 4-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethylsulfamoyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethylsulfamoyl]-N-methylbenzamide
PubChem CID18349778
Molecular FormulaC25H33N5O3S
Molecular Weight483.64 g/mol
Exact Mass483.23
IUPAC Name4-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethylsulfamoyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(S(=O)(=O)NCCc2ccc(C(C)(C)NCCCn3ccnc3)cc2)cc1
InChIInChI=1S/C25H33N5O3S/c1-25(2,28-14-4-17-30-18-16-27-19-30)22-9-5-20(6-10-22)13-15-29-34(32,33)23-11-7-21(8-12-23)24(31)26-3/h5-12,16,18-19,28-29H,4,13-15,17H2,1-3H3,(H,26,31)
InChIKeyRMPOYQWRDUMKMO-UHFFFAOYSA-N
XLogP2.68
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.64
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethyl]-4-methoxybenzenesulfonamide
CID 18349562
4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-N,N-dipropylbenzenesulfonamide
CID 18349761
N-(3-imidazol-1-ylpropyl)-2-(4-phenylphenyl)propan-2-amine
CID 19429444
1-(4-tert-butylphenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)-2-methylpropan-2-amine
CID 18349544
[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl] pentanoate
CID 19429473
2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]pentanoic acid
CID 67612775
N-(3-imidazol-1-ylpropyl)-4-methylsulfanylbenzenesulfonamide
CID 6459195
2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-2-pentylphenoxy]-N-methylacetamide
CID 18349702
4-hydrazinyl-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
CID 43455140
N-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide
CID 110446607
N-(6-imidazol-1-ylhexyl)-3,4-dimethylbenzenesulfonamide
CID 110446613
N-(3-imidazol-1-ylpropyl)-2-(4-phenylmethoxyphenyl)propan-2-amine;dihydrochloride
CID 18349638

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethylsulfamoyl]-N-methylbenzamide?
The IUPAC name of 4-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethylsulfamoyl]-N-methylbenzamide (CID 18349778) is 4-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethylsulfamoyl]-N-methylbenzamide.
What is the SMILES notation for 4-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethylsulfamoyl]-N-methylbenzamide?
The canonical SMILES for 4-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethylsulfamoyl]-N-methylbenzamide is CNC(=O)c1ccc(S(=O)(=O)NCCc2ccc(C(C)(C)NCCCn3ccnc3)cc2)cc1.
What is the InChIKey of 4-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethylsulfamoyl]-N-methylbenzamide?
The InChIKey is RMPOYQWRDUMKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3S/c1-25(2,28-14-4-17-30-18-16-27-19-30)22-9-5-20(6-10-22)13-15-29-34(32,33)23-11-7-21(8-12-23)24(31)26-3/h5-12,16,18-19,28-29H,4,13-15,17H2,1-3H3,(H,26,31).
What are the key properties of 4-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethylsulfamoyl]-N-methylbenzamide?
4-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethylsulfamoyl]-N-methylbenzamide has a molecular weight of 483.64 g/mol, XLogP of 2.68, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethylsulfamoyl]-N-methylbenzamide is sourced from PubChem (CID 18349778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).