methyl N-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfinyl]phenyl]carbamate

C22H21Cl2N3O5S — CID 13368439

IUPACmethyl N-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfinyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(S(=O)CC2COC(Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1
InChIInChI=1S/C22H21Cl2N3O5S/c1-30-21(28)26-16-3-5-18(6-4-16)33(29)12-17-11-31-22(32-17,13-27-9-8-25-14-27)19-7-2-15(23)10-20(19)24/h2-10,14,17H,11-13H2,1H3,(H,26,28)
InChIKeyWLBLVLAJCWBGDA-UHFFFAOYSA-N
MW510.40 g/mol
LogP4.44
Rot. Bonds7

About methyl N-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfinyl]phenyl]carbamate

methyl N-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfinyl]phenyl]carbamate (PubChem CID 13368439) has the molecular formula C22H21Cl2N3O5S and a molecular weight of 510.40 g/mol. Its IUPAC name is methyl N-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfinyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfinyl]phenyl]carbamate
PubChem CID13368439
Molecular FormulaC22H21Cl2N3O5S
Molecular Weight510.40 g/mol
Exact Mass509.06
IUPAC Namemethyl N-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfinyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(S(=O)CC2COC(Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1
InChIInChI=1S/C22H21Cl2N3O5S/c1-30-21(28)26-16-3-5-18(6-4-16)33(29)12-17-11-31-22(32-17,13-27-9-8-25-14-27)19-7-2-15(23)10-20(19)24/h2-10,14,17H,11-13H2,1H3,(H,26,28)
InChIKeyWLBLVLAJCWBGDA-UHFFFAOYSA-N
XLogP4.44
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.40
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl N-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfinyl]phenyl]carbamate with MolForge

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Related Compounds

ethyl N-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]phenyl]carbamate
CID 70515925
ethyl N-[4-[[(2R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]carbamate
CID 162649282
[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 794639
[(2S,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 794641
[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol;oxalic acid
CID 123132413
bis(1-amino-3-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]urea);hydrate
CID 88771118
2-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanol
CID 13368471
N-[2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide
CID 12854786
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 54343351
phenyl N-[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]carbamate
CID 54436143
1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-ethylthiourea
CID 12854690
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
CID 70588683

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfinyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfinyl]phenyl]carbamate (CID 13368439) is methyl N-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfinyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfinyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfinyl]phenyl]carbamate is COC(=O)Nc1ccc(S(=O)CC2COC(Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1.
What is the InChIKey of methyl N-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfinyl]phenyl]carbamate?
The InChIKey is WLBLVLAJCWBGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O5S/c1-30-21(28)26-16-3-5-18(6-4-16)33(29)12-17-11-31-22(32-17,13-27-9-8-25-14-27)19-7-2-15(23)10-20(19)24/h2-10,14,17H,11-13H2,1H3,(H,26,28).
What are the key properties of methyl N-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfinyl]phenyl]carbamate?
methyl N-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfinyl]phenyl]carbamate has a molecular weight of 510.40 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfinyl]phenyl]carbamate is sourced from PubChem (CID 13368439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).