5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide

C19H21N3O4S2 — CID 25180445

IUPAC5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)NCCCn1ccnc1
InChIInChI=1S/C19H21N3O4S2/c1-16-8-9-18(27(23,24)17-6-3-2-4-7-17)14-19(16)28(25,26)21-10-5-12-22-13-11-20-15-22/h2-4,6-9,11,13-15,21H,5,10,12H2,1H3
InChIKeyOWAPOXDHBHGNHD-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.39
Rot. Bonds8

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

5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide (PubChem CID 25180445) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide
PubChem CID25180445
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC Name5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)NCCCn1ccnc1
InChIInChI=1S/C19H21N3O4S2/c1-16-8-9-18(27(23,24)17-6-3-2-4-7-17)14-19(16)28(25,26)21-10-5-12-22-13-11-20-15-22/h2-4,6-9,11,13-15,21H,5,10,12H2,1H3
InChIKeyOWAPOXDHBHGNHD-UHFFFAOYSA-N
XLogP2.39
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.39
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)-2,3-dimethylbenzenesulfonamide
CID 57430295
5-(3,4-dichlorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide
CID 57430289
5-(2,3-dichlorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide
CID 57430299
N-(3-imidazol-1-ylpropyl)-2,5-dimethylbenzenesulfonamide
CID 2851956
N-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide
CID 110446607
N-(6-imidazol-1-ylhexyl)-3,4-dimethylbenzenesulfonamide
CID 110446613
2-chloro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
CID 3794536
3-(2-imidazol-1-ylethylsulfamoyl)-4-methylbenzoic acid
CID 60681289
5-amino-N-(3-imidazol-1-ylpropyl)-2,3-dimethylbenzenesulfonamide
CID 28993569
2,5-dibromo-N-(3-imidazol-1-ylpropyl)-4-methylbenzenesulfonamide
CID 81427897
5-(4-fluorophenyl)sulfonyl-N-(2-imidazol-1-ylethyl)-2-propan-2-ylbenzenesulfonamide
CID 57430282
N-(3-imidazol-1-ylpropyl)-4-methylsulfanylbenzenesulfonamide
CID 6459195

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide (CID 25180445) is 5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)NCCCn1ccnc1.
What is the InChIKey of 5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide?
The InChIKey is OWAPOXDHBHGNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-16-8-9-18(27(23,24)17-6-3-2-4-7-17)14-19(16)28(25,26)21-10-5-12-22-13-11-20-15-22/h2-4,6-9,11,13-15,21H,5,10,12H2,1H3.
What are the key properties of 5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide?
5-(benzenesulfonyl)-N-(3-imidazol-1-ylpropyl)-2-methylbenzenesulfonamide has a molecular weight of 419.53 g/mol, XLogP of 2.39, 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-methylbenzenesulfonamide is sourced from PubChem (CID 25180445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).