N-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide

C15H21N3O2S — CID 110446607

IUPACN-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCCn2ccnc2)cc1C
InChIInChI=1S/C15H21N3O2S/c1-13-5-6-15(11-14(13)2)21(19,20)17-7-3-4-9-18-10-8-16-12-18/h5-6,8,10-12,17H,3-4,7,9H2,1-2H3
InChIKeyNIBAUYGVPFJOHS-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.26
Rot. Bonds7

About N-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide

N-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide (PubChem CID 110446607) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide
PubChem CID110446607
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC NameN-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCCn2ccnc2)cc1C
InChIInChI=1S/C15H21N3O2S/c1-13-5-6-15(11-14(13)2)21(19,20)17-7-3-4-9-18-10-8-16-12-18/h5-6,8,10-12,17H,3-4,7,9H2,1-2H3
InChIKeyNIBAUYGVPFJOHS-UHFFFAOYSA-N
XLogP2.26
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-imidazol-1-ylhexyl)-3,4-dimethylbenzenesulfonamide
CID 110446613
5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide
CID 25180445
N-[3-(4-imidazol-1-ylbutylsulfamoyl)phenyl]acetamide
CID 110446281
N-(3-imidazol-1-ylpropyl)-4-methylsulfanylbenzenesulfonamide
CID 6459195
N-(3-imidazol-1-ylpropyl)-2,5-dimethylbenzenesulfonamide
CID 2851956
5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide
CID 57430295
5-(3,4-dichlorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide
CID 57430289
4-hydrazinyl-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
CID 43455140
6-chloro-N-(3-imidazol-1-ylpropyl)pyridine-3-sulfonamide
CID 28828807
N-[2-ethoxy-5-(3-imidazol-1-ylpropylsulfamoyl)phenyl]acetamide
CID 6491904
5-(2,3-dichlorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide
CID 57430299
1-acetyl-N-(3-imidazol-1-ylpropyl)-2,3-dihydroindole-5-sulfonamide
CID 53278342

Frequently Asked Questions

What is the IUPAC name of N-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide (CID 110446607) is N-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCCn2ccnc2)cc1C.
What is the InChIKey of N-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide?
The InChIKey is NIBAUYGVPFJOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-13-5-6-15(11-14(13)2)21(19,20)17-7-3-4-9-18-10-8-16-12-18/h5-6,8,10-12,17H,3-4,7,9H2,1-2H3.
What are the key properties of N-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide?
N-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide has a molecular weight of 307.42 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 110446607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).