4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-N,N-dipropylbenzenesulfonamide

C21H34N4O2S — CID 18349761

IUPAC4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(C)(C)NCCCn2ccnc2)cc1
InChIInChI=1S/C21H34N4O2S/c1-5-14-25(15-6-2)28(26,27)20-10-8-19(9-11-20)21(3,4)23-12-7-16-24-17-13-22-18-24/h8-11,13,17-18,23H,5-7,12,14-16H2,1-4H3
InChIKeyNGFVNYXJFLQGCT-UHFFFAOYSA-N
MW406.60 g/mol
LogP3.61
Rot. Bonds12

About 4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-N,N-dipropylbenzenesulfonamide

4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-N,N-dipropylbenzenesulfonamide (PubChem CID 18349761) has the molecular formula C21H34N4O2S and a molecular weight of 406.60 g/mol. Its IUPAC name is 4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-N,N-dipropylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-N,N-dipropylbenzenesulfonamide
PubChem CID18349761
Molecular FormulaC21H34N4O2S
Molecular Weight406.60 g/mol
Exact Mass406.24
IUPAC Name4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(C)(C)NCCCn2ccnc2)cc1
InChIInChI=1S/C21H34N4O2S/c1-5-14-25(15-6-2)28(26,27)20-10-8-19(9-11-20)21(3,4)23-12-7-16-24-17-13-22-18-24/h8-11,13,17-18,23H,5-7,12,14-16H2,1-4H3
InChIKeyNGFVNYXJFLQGCT-UHFFFAOYSA-N
XLogP3.61
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.60
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]pentanoic acid
CID 67612775
N-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethyl]-4-methoxybenzenesulfonamide
CID 18349562
4-[2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]phenyl]ethylsulfamoyl]-N-methylbenzamide
CID 18349778
N-(3-imidazol-1-ylpropyl)-2-(4-phenylmethoxyphenyl)propan-2-amine;dihydrochloride
CID 18349638
1-[5-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-2-methoxyphenyl]pentan-1-ol
CID 18349648
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 78780942
N-(3-imidazol-1-ylpropyl)-2-[4-(4-phenylmethoxyphenyl)phenyl]propan-2-amine
CID 18349622
2-[4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-2-pentylphenoxy]-N-methylacetamide
CID 18349702
N-(3-imidazol-1-ylpropyl)ethanesulfonamide
CID 19685069
3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]-N-(3-imidazol-1-ylpropyl)propanamide
CID 55341704

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-N,N-dipropylbenzenesulfonamide?
The IUPAC name of 4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-N,N-dipropylbenzenesulfonamide (CID 18349761) is 4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-N,N-dipropylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-N,N-dipropylbenzenesulfonamide?
The canonical SMILES for 4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-N,N-dipropylbenzenesulfonamide is CCCN(CCC)S(=O)(=O)c1ccc(C(C)(C)NCCCn2ccnc2)cc1.
What is the InChIKey of 4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-N,N-dipropylbenzenesulfonamide?
The InChIKey is NGFVNYXJFLQGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2S/c1-5-14-25(15-6-2)28(26,27)20-10-8-19(9-11-20)21(3,4)23-12-7-16-24-17-13-22-18-24/h8-11,13,17-18,23H,5-7,12,14-16H2,1-4H3.
What are the key properties of 4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-N,N-dipropylbenzenesulfonamide?
4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-N,N-dipropylbenzenesulfonamide has a molecular weight of 406.60 g/mol, XLogP of 3.61, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-imidazol-1-ylpropylamino)propan-2-yl]-N,N-dipropylbenzenesulfonamide is sourced from PubChem (CID 18349761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).