2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline

C22H24ClN3O2S — CID 11384868

IUPAC2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline
SMILESNc1ccccc1SC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIInChI=1S/C22H24ClN3O2S/c23-18-7-5-17(6-8-18)9-10-22(15-26-12-11-25-16-26)27-13-19(28-22)14-29-21-4-2-1-3-20(21)24/h1-8,11-12,16,19H,9-10,13-15,24H2/t19-,22+/m0/s1
InChIKeyWOBSVVYLPWQEIY-SIKLNZKXSA-N
MW429.97 g/mol
LogP4.66
Rot. Bonds8

About 2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline

2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline (PubChem CID 11384868) has the molecular formula C22H24ClN3O2S and a molecular weight of 429.97 g/mol. Its IUPAC name is 2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline.

Molecular Properties

Compound Name2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline
PubChem CID11384868
Molecular FormulaC22H24ClN3O2S
Molecular Weight429.97 g/mol
Exact Mass429.13
IUPAC Name2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline
SMILESNc1ccccc1SC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIInChI=1S/C22H24ClN3O2S/c23-18-7-5-17(6-8-18)9-10-22(15-26-12-11-25-16-26)27-13-19(28-22)14-29-21-4-2-1-3-20(21)24/h1-8,11-12,16,19H,9-10,13-15,24H2/t19-,22+/m0/s1
InChIKeyWOBSVVYLPWQEIY-SIKLNZKXSA-N
XLogP4.66
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.97
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline?
The IUPAC name of 2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline (CID 11384868) is 2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline.
What is the SMILES notation for 2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline?
The canonical SMILES for 2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline is Nc1ccccc1SC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1.
What is the InChIKey of 2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline?
The InChIKey is WOBSVVYLPWQEIY-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H24ClN3O2S/c23-18-7-5-17(6-8-18)9-10-22(15-26-12-11-25-16-26)27-13-19(28-22)14-29-21-4-2-1-3-20(21)24/h1-8,11-12,16,19H,9-10,13-15,24H2/t19-,22+/m0/s1.
What are the key properties of 2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline?
2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline has a molecular weight of 429.97 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline is sourced from PubChem (CID 11384868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).