4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfonyl]aniline

C23H27N3O5S — CID 19813073

IUPAC4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfonyl]aniline
SMILESCOc1ccc(CCC2(Cn3ccnc3)OCC(CS(=O)(=O)c3ccc(N)cc3)O2)cc1
InChIInChI=1S/C23H27N3O5S/c1-29-20-6-2-18(3-7-20)10-11-23(16-26-13-12-25-17-26)30-14-21(31-23)15-32(27,28)22-8-4-19(24)5-9-22/h2-9,12-13,17,21H,10-11,14-16,24H2,1H3
InChIKeyZWJDVCXYHSOXFP-UHFFFAOYSA-N
MW457.55 g/mol
LogP2.69
Rot. Bonds9

About 4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfonyl]aniline

4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfonyl]aniline (PubChem CID 19813073) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfonyl]aniline.

Molecular Properties

Compound Name4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfonyl]aniline
PubChem CID19813073
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfonyl]aniline
SMILESCOc1ccc(CCC2(Cn3ccnc3)OCC(CS(=O)(=O)c3ccc(N)cc3)O2)cc1
InChIInChI=1S/C23H27N3O5S/c1-29-20-6-2-18(3-7-20)10-11-23(16-26-13-12-25-17-26)30-14-21(31-23)15-32(27,28)22-8-4-19(24)5-9-22/h2-9,12-13,17,21H,10-11,14-16,24H2,1H3
InChIKeyZWJDVCXYHSOXFP-UHFFFAOYSA-N
XLogP2.69
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2R,4R)-2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]-3,5-dimethylaniline
CID 54082862
N-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]acetamide
CID 19813097
1-[[4-[(4-chlorophenyl)methoxymethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507999
1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507938
1-[[4-[(4-chlorophenyl)sulfanylmethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507854
1-[[4-[[4-(4-chlorophenyl)phenoxy]methyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507834
1-[4-[4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
CID 19813149
[(2S,4S)-2-[2-(4-ethoxyphenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 54457962
[2-[2-(4-ethoxyphenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 19813156
1-[[4-butan-2-yl-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20547843
[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 18648489
1-[[2-[2-(4-chlorophenyl)ethyl]-4-ethyl-1,3-dioxolan-2-yl]methyl]imidazole;oxalic acid
CID 20547826

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfonyl]aniline?
The IUPAC name of 4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfonyl]aniline (CID 19813073) is 4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfonyl]aniline.
What is the SMILES notation for 4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfonyl]aniline?
The canonical SMILES for 4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfonyl]aniline is COc1ccc(CCC2(Cn3ccnc3)OCC(CS(=O)(=O)c3ccc(N)cc3)O2)cc1.
What is the InChIKey of 4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfonyl]aniline?
The InChIKey is ZWJDVCXYHSOXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-29-20-6-2-18(3-7-20)10-11-23(16-26-13-12-25-17-26)30-14-21(31-23)15-32(27,28)22-8-4-19(24)5-9-22/h2-9,12-13,17,21H,10-11,14-16,24H2,1H3.
What are the key properties of 4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfonyl]aniline?
4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfonyl]aniline has a molecular weight of 457.55 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(imidazol-1-ylmethyl)-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-4-yl]methylsulfonyl]aniline is sourced from PubChem (CID 19813073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).