2,6-dichloro-N-(2-chloroethyl)-4-[2-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]aniline

C22H23Cl3N2O4S — CID 146520305

IUPAC2,6-dichloro-N-(2-chloroethyl)-4-[2-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]aniline
SMILESCC(C)(c1ccc(OCc2ocnc2S(C)(=O)=O)cc1)c1cc(Cl)c(NCCCl)c(Cl)c1
InChIInChI=1S/C22H23Cl3N2O4S/c1-22(2,15-10-17(24)20(18(25)11-15)26-9-8-23)14-4-6-16(7-5-14)30-12-19-21(27-13-31-19)32(3,28)29/h4-7,10-11,13,26H,8-9,12H2,1-3H3
InChIKeyWGEYYSADKLXGSF-UHFFFAOYSA-N
MW517.86 g/mol
LogP5.94
Rot. Bonds9

About 2,6-dichloro-N-(2-chloroethyl)-4-[2-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]aniline

2,6-dichloro-N-(2-chloroethyl)-4-[2-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]aniline (PubChem CID 146520305) has the molecular formula C22H23Cl3N2O4S and a molecular weight of 517.86 g/mol. Its IUPAC name is 2,6-dichloro-N-(2-chloroethyl)-4-[2-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]aniline.

Molecular Properties

Compound Name2,6-dichloro-N-(2-chloroethyl)-4-[2-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]aniline
PubChem CID146520305
Molecular FormulaC22H23Cl3N2O4S
Molecular Weight517.86 g/mol
Exact Mass516.04
IUPAC Name2,6-dichloro-N-(2-chloroethyl)-4-[2-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]aniline
SMILESCC(C)(c1ccc(OCc2ocnc2S(C)(=O)=O)cc1)c1cc(Cl)c(NCCCl)c(Cl)c1
InChIInChI=1S/C22H23Cl3N2O4S/c1-22(2,15-10-17(24)20(18(25)11-15)26-9-8-23)14-4-6-16(7-5-14)30-12-19-21(27-13-31-19)32(3,28)29/h4-7,10-11,13,26H,8-9,12H2,1-3H3
InChIKeyWGEYYSADKLXGSF-UHFFFAOYSA-N
XLogP5.94
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.86
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-[2-(4-butyl-3,5-dichlorophenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
CID 158645249
5-[[4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
CID 146484383
5-[[4-[2-[3,5-dichloro-4-(3-chloropyrrolidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
CID 146520289
5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-2-methyl-4-methylsulfonyl-1,3-oxazole
CID 146520539
5-[[4-[2,5-bis[3,5-dichloro-4-(3-chloropropoxy)phenyl]-5-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]hexan-2-yl]phenoxy]methyl]-3-methoxy-1,2-oxazole
CID 155154726
5-[[4-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
CID 146485124
1-[4-[2-[3,5-dichloro-4-(3-chloropropylamino)phenyl]propan-2-yl]phenoxy]-3-(methylsulfanylamino)propan-2-one
CID 153368175
5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1-methyl-2-methylsulfonylimidazole
CID 146536002
5-[2-(3-chloro-5-methyl-4-propoxyphenyl)propan-2-yl]-2-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]benzamide
CID 155702044
N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-5-yl]methanesulfonamide
CID 146536085
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-thiazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile
CID 146484411
N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyridazin-4-yl]methanesulfonamide
CID 146520295

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-(2-chloroethyl)-4-[2-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]aniline?
The IUPAC name of 2,6-dichloro-N-(2-chloroethyl)-4-[2-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]aniline (CID 146520305) is 2,6-dichloro-N-(2-chloroethyl)-4-[2-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]aniline.
What is the SMILES notation for 2,6-dichloro-N-(2-chloroethyl)-4-[2-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]aniline?
The canonical SMILES for 2,6-dichloro-N-(2-chloroethyl)-4-[2-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]aniline is CC(C)(c1ccc(OCc2ocnc2S(C)(=O)=O)cc1)c1cc(Cl)c(NCCCl)c(Cl)c1.
What is the InChIKey of 2,6-dichloro-N-(2-chloroethyl)-4-[2-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]aniline?
The InChIKey is WGEYYSADKLXGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl3N2O4S/c1-22(2,15-10-17(24)20(18(25)11-15)26-9-8-23)14-4-6-16(7-5-14)30-12-19-21(27-13-31-19)32(3,28)29/h4-7,10-11,13,26H,8-9,12H2,1-3H3.
What are the key properties of 2,6-dichloro-N-(2-chloroethyl)-4-[2-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]aniline?
2,6-dichloro-N-(2-chloroethyl)-4-[2-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]aniline has a molecular weight of 517.86 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-(2-chloroethyl)-4-[2-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]aniline is sourced from PubChem (CID 146520305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).