4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-[(4-methylsulfonyl-1,3-oxazol-5-yl)methyl]aniline;hydrochloride

C22H24Cl4N2O4S — CID 146484300

IUPAC4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-[(4-methylsulfonyl-1,3-oxazol-5-yl)methyl]aniline;hydrochloride
SMILESCC(C)(c1ccc(NCc2ocnc2S(C)(=O)=O)cc1)c1cc(Cl)c(OCCCl)c(Cl)c1.Cl
InChIInChI=1S/C22H23Cl3N2O4S.ClH/c1-22(2,15-10-17(24)20(18(25)11-15)30-9-8-23)14-4-6-16(7-5-14)26-12-19-21(27-13-31-19)32(3,28)29;/h4-7,10-11,13,26H,8-9,12H2,1-3H3;1H
InChIKeyHAXRMHFHIREGLU-UHFFFAOYSA-N
MW554.32 g/mol
LogP6.36
Rot. Bonds9

About 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-[(4-methylsulfonyl-1,3-oxazol-5-yl)methyl]aniline;hydrochloride

4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-[(4-methylsulfonyl-1,3-oxazol-5-yl)methyl]aniline;hydrochloride (PubChem CID 146484300) has the molecular formula C22H24Cl4N2O4S and a molecular weight of 554.32 g/mol. Its IUPAC name is 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-[(4-methylsulfonyl-1,3-oxazol-5-yl)methyl]aniline;hydrochloride.

Molecular Properties

Compound Name4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-[(4-methylsulfonyl-1,3-oxazol-5-yl)methyl]aniline;hydrochloride
PubChem CID146484300
Molecular FormulaC22H24Cl4N2O4S
Molecular Weight554.32 g/mol
Exact Mass552.02
IUPAC Name4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-[(4-methylsulfonyl-1,3-oxazol-5-yl)methyl]aniline;hydrochloride
SMILESCC(C)(c1ccc(NCc2ocnc2S(C)(=O)=O)cc1)c1cc(Cl)c(OCCCl)c(Cl)c1.Cl
InChIInChI=1S/C22H23Cl3N2O4S.ClH/c1-22(2,15-10-17(24)20(18(25)11-15)30-9-8-23)14-4-6-16(7-5-14)26-12-19-21(27-13-31-19)32(3,28)29;/h4-7,10-11,13,26H,8-9,12H2,1-3H3;1H
InChIKeyHAXRMHFHIREGLU-UHFFFAOYSA-N
XLogP6.36
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.32
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-[(4-methylsulfonyl-1,3-oxazol-5-yl)methyl]aniline;hydrochloride?
The IUPAC name of 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-[(4-methylsulfonyl-1,3-oxazol-5-yl)methyl]aniline;hydrochloride (CID 146484300) is 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-[(4-methylsulfonyl-1,3-oxazol-5-yl)methyl]aniline;hydrochloride.
What is the SMILES notation for 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-[(4-methylsulfonyl-1,3-oxazol-5-yl)methyl]aniline;hydrochloride?
The canonical SMILES for 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-[(4-methylsulfonyl-1,3-oxazol-5-yl)methyl]aniline;hydrochloride is CC(C)(c1ccc(NCc2ocnc2S(C)(=O)=O)cc1)c1cc(Cl)c(OCCCl)c(Cl)c1.Cl.
What is the InChIKey of 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-[(4-methylsulfonyl-1,3-oxazol-5-yl)methyl]aniline;hydrochloride?
The InChIKey is HAXRMHFHIREGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl3N2O4S.ClH/c1-22(2,15-10-17(24)20(18(25)11-15)30-9-8-23)14-4-6-16(7-5-14)26-12-19-21(27-13-31-19)32(3,28)29;/h4-7,10-11,13,26H,8-9,12H2,1-3H3;1H.
What are the key properties of 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-[(4-methylsulfonyl-1,3-oxazol-5-yl)methyl]aniline;hydrochloride?
4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-[(4-methylsulfonyl-1,3-oxazol-5-yl)methyl]aniline;hydrochloride has a molecular weight of 554.32 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-[(4-methylsulfonyl-1,3-oxazol-5-yl)methyl]aniline;hydrochloride is sourced from PubChem (CID 146484300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).