4-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazole-1-carbonyl]-N,N-diethylbenzenesulfonamide

C23H29N3O3S2 — CID 3314470

IUPAC4-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazole-1-carbonyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2cc(C)ccc2C)cc1
InChIInChI=1S/C23H29N3O3S2/c1-5-25(6-2)31(28,29)21-11-9-19(10-12-21)22(27)26-14-13-24-23(26)30-16-20-15-17(3)7-8-18(20)4/h7-12,15H,5-6,13-14,16H2,1-4H3
InChIKeyVFSMGHYAQHUUEI-UHFFFAOYSA-N
MW459.64 g/mol
LogP4.08
Rot. Bonds7

About 4-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazole-1-carbonyl]-N,N-diethylbenzenesulfonamide

4-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazole-1-carbonyl]-N,N-diethylbenzenesulfonamide (PubChem CID 3314470) has the molecular formula C23H29N3O3S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is 4-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazole-1-carbonyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazole-1-carbonyl]-N,N-diethylbenzenesulfonamide
PubChem CID3314470
Molecular FormulaC23H29N3O3S2
Molecular Weight459.64 g/mol
Exact Mass459.17
IUPAC Name4-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazole-1-carbonyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2cc(C)ccc2C)cc1
InChIInChI=1S/C23H29N3O3S2/c1-5-25(6-2)31(28,29)21-11-9-19(10-12-21)22(27)26-14-13-24-23(26)30-16-20-15-17(3)7-8-18(20)4/h7-12,15H,5-6,13-14,16H2,1-4H3
InChIKeyVFSMGHYAQHUUEI-UHFFFAOYSA-N
XLogP4.08
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-benzylsulfanyl-4,5-dihydroimidazole-1-carbonyl)-N,N-diethylbenzenesulfonamide
CID 4600196
1-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-2-thiophen-2-ylethanone
CID 3314468
(2,4-dimethoxyphenyl)-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 3601741
[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 4123698
N,N-diethyl-4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 30868024
[2-[(2-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4290659
N,N-diethyl-4-[4-(4-methylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]benzenesulfonamide
CID 47014257
ethyl 4-[4-(diethylsulfamoyl)benzoyl]piperazine-1-carboxylate
CID 9093923
4-(diethylsulfamoyl)-N-[(2,4-dimethylphenyl)methyl]benzamide
CID 46587666
4-(1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbonyl)-N,N-diethylbenzenesulfonamide
CID 25345819
N,N-diethyl-4-[[(4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 2093173
1-(2,5-dimethylbenzoyl)-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55435480

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazole-1-carbonyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazole-1-carbonyl]-N,N-diethylbenzenesulfonamide (CID 3314470) is 4-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazole-1-carbonyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazole-1-carbonyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazole-1-carbonyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2cc(C)ccc2C)cc1.
What is the InChIKey of 4-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazole-1-carbonyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is VFSMGHYAQHUUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S2/c1-5-25(6-2)31(28,29)21-11-9-19(10-12-21)22(27)26-14-13-24-23(26)30-16-20-15-17(3)7-8-18(20)4/h7-12,15H,5-6,13-14,16H2,1-4H3.
What are the key properties of 4-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazole-1-carbonyl]-N,N-diethylbenzenesulfonamide?
4-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazole-1-carbonyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 459.64 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,5-dimethylphenyl)methylsulfanyl]-4,5-dihydroimidazole-1-carbonyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 3314470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).