4-(2-benzylsulfanyl-4,5-dihydroimidazole-1-carbonyl)-N,N-diethylbenzenesulfonamide

C21H25N3O3S2 — CID 4600196

IUPAC4-(2-benzylsulfanyl-4,5-dihydroimidazole-1-carbonyl)-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2ccccc2)cc1
InChIInChI=1S/C21H25N3O3S2/c1-3-23(4-2)29(26,27)19-12-10-18(11-13-19)20(25)24-15-14-22-21(24)28-16-17-8-6-5-7-9-17/h5-13H,3-4,14-16H2,1-2H3
InChIKeyJTFBZXBKHWPOLV-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.46
Rot. Bonds7

About 4-(2-benzylsulfanyl-4,5-dihydroimidazole-1-carbonyl)-N,N-diethylbenzenesulfonamide

4-(2-benzylsulfanyl-4,5-dihydroimidazole-1-carbonyl)-N,N-diethylbenzenesulfonamide (PubChem CID 4600196) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 4-(2-benzylsulfanyl-4,5-dihydroimidazole-1-carbonyl)-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-(2-benzylsulfanyl-4,5-dihydroimidazole-1-carbonyl)-N,N-diethylbenzenesulfonamide
PubChem CID4600196
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC Name4-(2-benzylsulfanyl-4,5-dihydroimidazole-1-carbonyl)-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2ccccc2)cc1
InChIInChI=1S/C21H25N3O3S2/c1-3-23(4-2)29(26,27)19-12-10-18(11-13-19)20(25)24-15-14-22-21(24)28-16-17-8-6-5-7-9-17/h5-13H,3-4,14-16H2,1-2H3
InChIKeyJTFBZXBKHWPOLV-UHFFFAOYSA-N
XLogP3.46
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazole-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 3314470
(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 4638818
N,N-diethyl-4-(4-oxo-2,3-dihydroquinoline-1-carbonyl)benzenesulfonamide
CID 110424746
4-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-N,N-diethylbenzenesulfonamide
CID 25345819
[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 4123698
N-benzyl-N-ethyl-4-(morpholine-4-carbonyl)benzenesulfonamide
CID 37478178
(4-phenylphenyl)-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4172307
N,N-diethyl-1-[4-(ethylsulfanylmethyl)benzoyl]-2,3-dihydroindole-5-sulfonamide
CID 52696465
2-benzylsulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
CID 9322655
N,N-diethyl-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 30868024
(2S)-1-[4-(diethylsulfamoyl)benzoyl]-2,3-dihydroindole-2-carboxamide
CID 41428851
ethyl 4-[4-(diethylsulfamoyl)benzoyl]piperazine-1-carboxylate
CID 9093923

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzylsulfanyl-4,5-dihydroimidazole-1-carbonyl)-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-(2-benzylsulfanyl-4,5-dihydroimidazole-1-carbonyl)-N,N-diethylbenzenesulfonamide (CID 4600196) is 4-(2-benzylsulfanyl-4,5-dihydroimidazole-1-carbonyl)-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-(2-benzylsulfanyl-4,5-dihydroimidazole-1-carbonyl)-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-(2-benzylsulfanyl-4,5-dihydroimidazole-1-carbonyl)-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2ccccc2)cc1.
What is the InChIKey of 4-(2-benzylsulfanyl-4,5-dihydroimidazole-1-carbonyl)-N,N-diethylbenzenesulfonamide?
The InChIKey is JTFBZXBKHWPOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-3-23(4-2)29(26,27)19-12-10-18(11-13-19)20(25)24-15-14-22-21(24)28-16-17-8-6-5-7-9-17/h5-13H,3-4,14-16H2,1-2H3.
What are the key properties of 4-(2-benzylsulfanyl-4,5-dihydroimidazole-1-carbonyl)-N,N-diethylbenzenesulfonamide?
4-(2-benzylsulfanyl-4,5-dihydroimidazole-1-carbonyl)-N,N-diethylbenzenesulfonamide has a molecular weight of 431.58 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzylsulfanyl-4,5-dihydroimidazole-1-carbonyl)-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 4600196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).