3-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-N-(oxan-4-ylmethyl)benzenesulfonamide

C25H31N3O3S — CID 177218581

IUPAC3-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESCc1cccc(C(Cc2cccc(S(=O)(=O)NCC3CCOCC3)c2)c2cnc[nH]2)c1C
InChIInChI=1S/C25H31N3O3S/c1-18-5-3-8-23(19(18)2)24(25-16-26-17-27-25)14-21-6-4-7-22(13-21)32(29,30)28-15-20-9-11-31-12-10-20/h3-8,13,16-17,20,24,28H,9-12,14-15H2,1-2H3,(H,26,27)
InChIKeyNYNIYFGVMJGVEU-UHFFFAOYSA-N
MW453.61 g/mol
LogP4.11
Rot. Bonds8

About 3-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-N-(oxan-4-ylmethyl)benzenesulfonamide

3-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-N-(oxan-4-ylmethyl)benzenesulfonamide (PubChem CID 177218581) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is 3-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-N-(oxan-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-N-(oxan-4-ylmethyl)benzenesulfonamide
PubChem CID177218581
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name3-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESCc1cccc(C(Cc2cccc(S(=O)(=O)NCC3CCOCC3)c2)c2cnc[nH]2)c1C
InChIInChI=1S/C25H31N3O3S/c1-18-5-3-8-23(19(18)2)24(25-16-26-17-27-25)14-21-6-4-7-22(13-21)32(29,30)28-15-20-9-11-31-12-10-20/h3-8,13,16-17,20,24,28H,9-12,14-15H2,1-2H3,(H,26,27)
InChIKeyNYNIYFGVMJGVEU-UHFFFAOYSA-N
XLogP4.11
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-(2,3-dimethylphenyl)-2-(3,4-dimethylphenyl)ethyl]-1H-imidazole
CID 177218655
N-[4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]phenyl]oxane-4-carbothioamide
CID 172505756
5-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-N-(oxan-4-yl)pyridine-2-carboxamide
CID 172505548
N-[2-[2-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethoxy]ethoxy]ethyl]methanesulfonamide
CID 176559960
3-amino-4-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63725059
4-methoxy-3-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 110736435
3-(aminomethyl)-N-(cyclopropylmethyl)benzenesulfonamide
CID 16794301
N-[2-[2-[(2,3-dimethylphenyl)-(1H-imidazol-5-yl)methoxy]ethoxy]ethyl]methanesulfonamide
CID 172505571
N-[4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-3-fluorophenyl]acetamide
CID 172505573
N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 47203502
3-(oxan-4-ylmethylsulfamoyl)-N-pyrrolidin-3-ylbenzamide
CID 77097621
1-(1H-imidazol-5-yl)-N-[(3-methylsulfonylphenyl)methyl]ethanamine
CID 167743668

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-N-(oxan-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-N-(oxan-4-ylmethyl)benzenesulfonamide (CID 177218581) is 3-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-N-(oxan-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-N-(oxan-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-N-(oxan-4-ylmethyl)benzenesulfonamide is Cc1cccc(C(Cc2cccc(S(=O)(=O)NCC3CCOCC3)c2)c2cnc[nH]2)c1C.
What is the InChIKey of 3-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-N-(oxan-4-ylmethyl)benzenesulfonamide?
The InChIKey is NYNIYFGVMJGVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-18-5-3-8-23(19(18)2)24(25-16-26-17-27-25)14-21-6-4-7-22(13-21)32(29,30)28-15-20-9-11-31-12-10-20/h3-8,13,16-17,20,24,28H,9-12,14-15H2,1-2H3,(H,26,27).
What are the key properties of 3-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-N-(oxan-4-ylmethyl)benzenesulfonamide?
3-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-N-(oxan-4-ylmethyl)benzenesulfonamide has a molecular weight of 453.61 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-N-(oxan-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 177218581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).