2-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;sulfuric acid

C24H33Cl2N3O8S — CID 69045428

IUPAC2-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;sulfuric acid
SMILESC[C@](O)(CNC1CCN(Cc2ccc(Cl)cc2)CC1)COc1cc(O)c(Cl)cc1CC(N)=O.O=S(=O)(O)O
InChIInChI=1S/C24H31Cl2N3O4.H2O4S/c1-24(32,15-33-22-12-21(30)20(26)10-17(22)11-23(27)31)14-28-19-6-8-29(9-7-19)13-16-2-4-18(25)5-3-16;1-5(2,3)4/h2-5,10,12,19,28,30,32H,6-9,11,13-15H2,1H3,(H2,27,31);(H2,1,2,3,4)/t24-;/m0./s1
InChIKeyYYJFMXQEYGQYJK-JIDHJSLPSA-N
MW594.51 g/mol
LogP2.46
Rot. Bonds10

About 2-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;sulfuric acid

2-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;sulfuric acid (PubChem CID 69045428) has the molecular formula C24H33Cl2N3O8S and a molecular weight of 594.51 g/mol. Its IUPAC name is 2-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;sulfuric acid.

Molecular Properties

Compound Name2-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;sulfuric acid
PubChem CID69045428
Molecular FormulaC24H33Cl2N3O8S
Molecular Weight594.51 g/mol
Exact Mass593.14
IUPAC Name2-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;sulfuric acid
SMILESC[C@](O)(CNC1CCN(Cc2ccc(Cl)cc2)CC1)COc1cc(O)c(Cl)cc1CC(N)=O.O=S(=O)(O)O
InChIInChI=1S/C24H31Cl2N3O4.H2O4S/c1-24(32,15-33-22-12-21(30)20(26)10-17(22)11-23(27)31)14-28-19-6-8-29(9-7-19)13-16-2-4-18(25)5-3-16;1-5(2,3)4/h2-5,10,12,19,28,30,32H,6-9,11,13-15H2,1H3,(H2,27,31);(H2,1,2,3,4)/t24-;/m0./s1
InChIKeyYYJFMXQEYGQYJK-JIDHJSLPSA-N
XLogP2.46
TPSA182.65 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.51
LogP ≤ 52.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]phenyl]propanoate
CID 68529883
N-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]phenyl]acetamide
CID 10138511
N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]propanamide
CID 59778397
(E)-3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]prop-2-enoic acid
CID 68526726
benzoic acid;N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide
CID 15940251
N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;furan-2-carboxylic acid
CID 15940252
N-[2-[3-[[1-[(4-bromophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]phenyl]acetamide
CID 68795550
N-[5-chloro-2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]propoxy]-4-hydroxyphenyl]propanamide
CID 71213581
1-(3-chlorophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol
CID 66335627
1-(2-chlorophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol
CID 66336227
1-(cyclopropylamino)-3-(2-ethylphenoxy)-2-methylpropan-2-ol
CID 66336099
1-amino-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]cyclopropane-1-carboxamide
CID 119835913

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;sulfuric acid?
The IUPAC name of 2-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;sulfuric acid (CID 69045428) is 2-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;sulfuric acid.
What is the SMILES notation for 2-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;sulfuric acid?
The canonical SMILES for 2-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;sulfuric acid is C[C@](O)(CNC1CCN(Cc2ccc(Cl)cc2)CC1)COc1cc(O)c(Cl)cc1CC(N)=O.O=S(=O)(O)O.
What is the InChIKey of 2-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;sulfuric acid?
The InChIKey is YYJFMXQEYGQYJK-JIDHJSLPSA-N. The full InChI is InChI=1S/C24H31Cl2N3O4.H2O4S/c1-24(32,15-33-22-12-21(30)20(26)10-17(22)11-23(27)31)14-28-19-6-8-29(9-7-19)13-16-2-4-18(25)5-3-16;1-5(2,3)4/h2-5,10,12,19,28,30,32H,6-9,11,13-15H2,1H3,(H2,27,31);(H2,1,2,3,4)/t24-;/m0./s1.
What are the key properties of 2-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;sulfuric acid?
2-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;sulfuric acid has a molecular weight of 594.51 g/mol, XLogP of 2.46, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;sulfuric acid is sourced from PubChem (CID 69045428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).