4-tert-butyl-N-[4-(1H-imidazol-5-yl)butyl]benzenesulfonamide

C17H25N3O2S — CID 10359599

IUPAC4-tert-butyl-N-[4-(1H-imidazol-5-yl)butyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCCCCc2cnc[nH]2)cc1
InChIInChI=1S/C17H25N3O2S/c1-17(2,3)14-7-9-16(10-8-14)23(21,22)20-11-5-4-6-15-12-18-13-19-15/h7-10,12-13,20H,4-6,11H2,1-3H3,(H,18,19)
InChIKeyAQPCMVKDEWVILC-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.01
Rot. Bonds7

About 4-tert-butyl-N-[4-(1H-imidazol-5-yl)butyl]benzenesulfonamide

4-tert-butyl-N-[4-(1H-imidazol-5-yl)butyl]benzenesulfonamide (PubChem CID 10359599) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-(1H-imidazol-5-yl)butyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-(1H-imidazol-5-yl)butyl]benzenesulfonamide
PubChem CID10359599
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name4-tert-butyl-N-[4-(1H-imidazol-5-yl)butyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCCCCc2cnc[nH]2)cc1
InChIInChI=1S/C17H25N3O2S/c1-17(2,3)14-7-9-16(10-8-14)23(21,22)20-11-5-4-6-15-12-18-13-19-15/h7-10,12-13,20H,4-6,11H2,1-3H3,(H,18,19)
InChIKeyAQPCMVKDEWVILC-UHFFFAOYSA-N
XLogP3.01
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(Cyclohexylidene-1H-imidazol-5-ylmethyl)phenyl]ethanesulfonamide
CID 6603710
2-(2-(4-tert-Butylphenylthio)ethyl)-1H-imidazole
CID 46222048
Fub 349
CID 9990388
1-(4''-fluorobiphenyl-4-ylsulfonyl)-4-(1H-imidazol-2-yl)piperidine
CID 44565608
1-(biphenyl-4-ylsulfonyl)-4-(1H-imidazol-2-yl)piperidine
CID 44565847
N-(2,4-dimethylpentan-3-yl)-4-(4-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide
CID 11743386
N-(2,4-dimethylpentan-3-yl)-N-(1H-imidazol-5-ylmethyl)-4-phenylbenzenesulfonamide
CID 44325295
4-(4-chlorophenyl)-N-(2,4-dimethylpentan-3-yl)-N-(1H-imidazol-5-ylmethyl)benzenesulfonamide
CID 44325344
[(2-imidazol-4-ylethyl)amino]-N-[(4-methylphenyl)sulfonyl]carboxamide
CID 395829
(2-Imidazol-4-ylethyl)[(4-methylphenyl)sulfonyl]amine
CID 4130487
(2-Imidazol-4-ylethyl)[(4-iodophenyl)sulfonyl]amine
CID 5177367
4-((E)-6-Phenyl-hex-3-enyl)-1H-imidazole
CID 9837465

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-(1H-imidazol-5-yl)butyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-(1H-imidazol-5-yl)butyl]benzenesulfonamide (CID 10359599) is 4-tert-butyl-N-[4-(1H-imidazol-5-yl)butyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-(1H-imidazol-5-yl)butyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-(1H-imidazol-5-yl)butyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)NCCCCc2cnc[nH]2)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-(1H-imidazol-5-yl)butyl]benzenesulfonamide?
The InChIKey is AQPCMVKDEWVILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-17(2,3)14-7-9-16(10-8-14)23(21,22)20-11-5-4-6-15-12-18-13-19-15/h7-10,12-13,20H,4-6,11H2,1-3H3,(H,18,19).
What are the key properties of 4-tert-butyl-N-[4-(1H-imidazol-5-yl)butyl]benzenesulfonamide?
4-tert-butyl-N-[4-(1H-imidazol-5-yl)butyl]benzenesulfonamide has a molecular weight of 335.47 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-(1H-imidazol-5-yl)butyl]benzenesulfonamide is sourced from PubChem (CID 10359599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).