1-[2,5-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-(propan-2-ylamino)propan-2-ol

C19H23Cl2NO4S — CID 14751793

IUPAC1-[2,5-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCc1ccc(S(=O)(=O)c2cc(Cl)c(OCC(O)CNC(C)C)cc2Cl)cc1
InChIInChI=1S/C19H23Cl2NO4S/c1-12(2)22-10-14(23)11-26-18-8-17(21)19(9-16(18)20)27(24,25)15-6-4-13(3)5-7-15/h4-9,12,14,22-23H,10-11H2,1-3H3
InChIKeyNJVGRGYPPHCGDG-UHFFFAOYSA-N
MW432.37 g/mol
LogP3.87
Rot. Bonds8

About 1-[2,5-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-(propan-2-ylamino)propan-2-ol

1-[2,5-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 14751793) has the molecular formula C19H23Cl2NO4S and a molecular weight of 432.37 g/mol. Its IUPAC name is 1-[2,5-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[2,5-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-(propan-2-ylamino)propan-2-ol
PubChem CID14751793
Molecular FormulaC19H23Cl2NO4S
Molecular Weight432.37 g/mol
Exact Mass431.07
IUPAC Name1-[2,5-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCc1ccc(S(=O)(=O)c2cc(Cl)c(OCC(O)CNC(C)C)cc2Cl)cc1
InChIInChI=1S/C19H23Cl2NO4S/c1-12(2)22-10-14(23)11-26-18-8-17(21)19(9-16(18)20)27(24,25)15-6-4-13(3)5-7-15/h4-9,12,14,22-23H,10-11H2,1-3H3
InChIKeyNJVGRGYPPHCGDG-UHFFFAOYSA-N
XLogP3.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.37
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-methyl-2-methylsulfonylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 70614510
N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-methylbenzenesulfonamide;oxalic acid
CID 163467323
1-(2,4-dichlorophenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 2919059
1-(4-amino-2-chlorophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 154089676
1-(2,3-dichlorophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 13055703
1-(2-tert-butyl-4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 22419817
1-(4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 16812220
3-chloro-N-ethyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzamide
CID 14853026
1-(2,3-diamino-5-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;trihydrochloride
CID 70531936
1-(4-chloro-3-ethylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 43247705
1-(2-chloro-4-methylphenoxy)-3-[1-(4-chlorophenyl)ethylamino]propan-2-ol;hydrochloride
CID 138960404
3-chloro-N-cyclopropyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]benzamide
CID 14853127

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-[2,5-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-(propan-2-ylamino)propan-2-ol (CID 14751793) is 1-[2,5-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[2,5-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[2,5-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-(propan-2-ylamino)propan-2-ol is Cc1ccc(S(=O)(=O)c2cc(Cl)c(OCC(O)CNC(C)C)cc2Cl)cc1.
What is the InChIKey of 1-[2,5-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is NJVGRGYPPHCGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2NO4S/c1-12(2)22-10-14(23)11-26-18-8-17(21)19(9-16(18)20)27(24,25)15-6-4-13(3)5-7-15/h4-9,12,14,22-23H,10-11H2,1-3H3.
What are the key properties of 1-[2,5-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-(propan-2-ylamino)propan-2-ol?
1-[2,5-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 432.37 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 14751793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).