5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide

C20H23N3O4S2 — CID 57430295

IUPAC5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)c2ccccc2)cc(S(=O)(=O)NCCCn2ccnc2)c1C
InChIInChI=1S/C20H23N3O4S2/c1-16-13-19(28(24,25)18-7-4-3-5-8-18)14-20(17(16)2)29(26,27)22-9-6-11-23-12-10-21-15-23/h3-5,7-8,10,12-15,22H,6,9,11H2,1-2H3
InChIKeySWISUGFAUDYVPR-UHFFFAOYSA-N
MW433.56 g/mol
LogP2.70
Rot. Bonds8

About 5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide

5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide (PubChem CID 57430295) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide
PubChem CID57430295
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC Name5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)c2ccccc2)cc(S(=O)(=O)NCCCn2ccnc2)c1C
InChIInChI=1S/C20H23N3O4S2/c1-16-13-19(28(24,25)18-7-4-3-5-8-18)14-20(17(16)2)29(26,27)22-9-6-11-23-12-10-21-15-23/h3-5,7-8,10,12-15,22H,6,9,11H2,1-2H3
InChIKeySWISUGFAUDYVPR-UHFFFAOYSA-N
XLogP2.70
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide
CID 25180445
5-amino-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide
CID 28993569
5-(3,4-dichlorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide
CID 57430289
N-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide
CID 110446607
5-(2,3-dichlorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide
CID 57430299
N-(6-imidazol-1-ylhexyl)-3,4-dimethylbenzenesulfonamide
CID 110446613
N-(3-imidazol-1-ylpropyl)-2,5-dimethylbenzenesulfonamide
CID 2851956
2-chloro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
CID 3794536
2,5-dibromo-N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide
CID 81427897
5-(ethylamino)-N-(3-imidazol-1-ylpropyl)pyridine-3-sulfonamide
CID 94963622
N-[3-(4-imidazol-1-ylbutylsulfamoyl)phenyl]acetamide
CID 110446281
3-chloro-N-(2-imidazol-1-ylethyl)-2-methylbenzenesulfonamide
CID 39622822

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide (CID 57430295) is 5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)c2ccccc2)cc(S(=O)(=O)NCCCn2ccnc2)c1C.
What is the InChIKey of 5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide?
The InChIKey is SWISUGFAUDYVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c1-16-13-19(28(24,25)18-7-4-3-5-8-18)14-20(17(16)2)29(26,27)22-9-6-11-23-12-10-21-15-23/h3-5,7-8,10,12-15,22H,6,9,11H2,1-2H3.
What are the key properties of 5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide?
5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide has a molecular weight of 433.56 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 57430295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).