1-(5-methyl-2-methylsulfonylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride

C14H24ClNO4S — CID 70614510

IUPAC1-(5-methyl-2-methylsulfonylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
SMILESCc1ccc(S(C)(=O)=O)c(OCC(O)CNC(C)C)c1.Cl
InChIInChI=1S/C14H23NO4S.ClH/c1-10(2)15-8-12(16)9-19-13-7-11(3)5-6-14(13)20(4,17)18;/h5-7,10,12,15-16H,8-9H2,1-4H3;1H
InChIKeyNCNBIKGGTLJPCI-UHFFFAOYSA-N
MW337.87 g/mol
LogP1.56
Rot. Bonds7

About 1-(5-methyl-2-methylsulfonylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride

1-(5-methyl-2-methylsulfonylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride (PubChem CID 70614510) has the molecular formula C14H24ClNO4S and a molecular weight of 337.87 g/mol. Its IUPAC name is 1-(5-methyl-2-methylsulfonylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(5-methyl-2-methylsulfonylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
PubChem CID70614510
Molecular FormulaC14H24ClNO4S
Molecular Weight337.87 g/mol
Exact Mass337.11
IUPAC Name1-(5-methyl-2-methylsulfonylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
SMILESCc1ccc(S(C)(=O)=O)c(OCC(O)CNC(C)C)c1.Cl
InChIInChI=1S/C14H23NO4S.ClH/c1-10(2)15-8-12(16)9-19-13-7-11(3)5-6-14(13)20(4,17)18;/h5-7,10,12,15-16H,8-9H2,1-4H3;1H
InChIKeyNCNBIKGGTLJPCI-UHFFFAOYSA-N
XLogP1.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.87
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-tert-butyl-4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 22419817
1-[2,5-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 14751793
4-[2-[[2-hydroxy-3-(5-methyl-2-methylsulfonylphenoxy)propyl]amino]ethoxy]phenol
CID 70614360
1-(4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 16812220
1-(2,3-diamino-5-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;trihydrochloride
CID 70531936
1-(2,4-dichlorophenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 2919059
1-(1-cyclopropylethylamino)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 54938516
4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]naphthalene-1-sulfonamide
CID 129396178
1-(2,5-dimethylphenoxy)-3-(3-methylpentan-2-ylamino)propan-2-ol
CID 61463540
1-(5-bromo-2-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 107283636
2-[[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 103914070
N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-methylbenzenesulfonamide;oxalic acid
CID 163467323

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-2-methylsulfonylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
The IUPAC name of 1-(5-methyl-2-methylsulfonylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride (CID 70614510) is 1-(5-methyl-2-methylsulfonylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(5-methyl-2-methylsulfonylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(5-methyl-2-methylsulfonylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride is Cc1ccc(S(C)(=O)=O)c(OCC(O)CNC(C)C)c1.Cl.
What is the InChIKey of 1-(5-methyl-2-methylsulfonylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
The InChIKey is NCNBIKGGTLJPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S.ClH/c1-10(2)15-8-12(16)9-19-13-7-11(3)5-6-14(13)20(4,17)18;/h5-7,10,12,15-16H,8-9H2,1-4H3;1H.
What are the key properties of 1-(5-methyl-2-methylsulfonylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
1-(5-methyl-2-methylsulfonylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride has a molecular weight of 337.87 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-2-methylsulfonylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride is sourced from PubChem (CID 70614510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).