5-(dimethylamino)-2-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]benzenesulfonic acid

C17H22N2O4S — CID 124635156

IUPAC5-(dimethylamino)-2-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]benzenesulfonic acid
SMILESCN(C)c1ccc([C@H](O)c2ccc(N(C)C)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C17H22N2O4S/c1-18(2)13-7-5-12(6-8-13)17(20)15-10-9-14(19(3)4)11-16(15)24(21,22)23/h5-11,17,20H,1-4H3,(H,21,22,23)/t17-/m0/s1
InChIKeyHCYSODXMMHWOES-KRWDZBQOSA-N
MW350.44 g/mol
LogP2.15
Rot. Bonds5

About 5-(dimethylamino)-2-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]benzenesulfonic acid

5-(dimethylamino)-2-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]benzenesulfonic acid (PubChem CID 124635156) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 5-(dimethylamino)-2-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-(dimethylamino)-2-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]benzenesulfonic acid
PubChem CID124635156
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name5-(dimethylamino)-2-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]benzenesulfonic acid
SMILESCN(C)c1ccc([C@H](O)c2ccc(N(C)C)cc2S(=O)(=O)O)cc1
InChIInChI=1S/C17H22N2O4S/c1-18(2)13-7-5-12(6-8-13)17(20)15-10-9-14(19(3)4)11-16(15)24(21,22)23/h5-11,17,20H,1-4H3,(H,21,22,23)/t17-/m0/s1
InChIKeyHCYSODXMMHWOES-KRWDZBQOSA-N
XLogP2.15
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[bis[4-(dimethylamino)phenyl]methyl]benzene-1,3-disulfonic acid
CID 21116424
5-(dimethylamino)-2-[4-(dimethylamino)phenyl]benzenesulfonic acid
CID 154409585
potassium;4-[bis[4-(dimethylamino)phenyl]methyl]benzenesulfonic acid;hydride
CID 173449408
(2-bromophenyl)-[4-(dimethylamino)phenyl]methanol
CID 118122372
[4-(dimethylamino)naphthalen-1-yl]-[4-(dimethylamino)phenyl]methanol
CID 44580866
(2,5-dimethoxyphenyl)-[4-(dimethylamino)phenyl]methanol
CID 63895776
bis[4-(dimethylamino)phenyl]methanol;5-(dimethylamino)-2-methylbenzaldehyde
CID 143118535
(4-bromothiophen-3-yl)-[4-(dimethylamino)phenyl]methanol
CID 79595156
2-[bis[4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid;ethane
CID 143579320
4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-phenylphenyl]methyl]sulfonylmethyl]-N,N-dimethyl-3-phenylaniline
CID 70469106
2-(dimethylamino)-1-[4-(dimethylamino)phenyl]ethanol
CID 24975028
[4-(dimethylamino)phenyl]-(3-fluoro-5-methylphenyl)methanol
CID 79692029

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-2-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]benzenesulfonic acid?
The IUPAC name of 5-(dimethylamino)-2-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]benzenesulfonic acid (CID 124635156) is 5-(dimethylamino)-2-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]benzenesulfonic acid.
What is the SMILES notation for 5-(dimethylamino)-2-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]benzenesulfonic acid?
The canonical SMILES for 5-(dimethylamino)-2-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]benzenesulfonic acid is CN(C)c1ccc([C@H](O)c2ccc(N(C)C)cc2S(=O)(=O)O)cc1.
What is the InChIKey of 5-(dimethylamino)-2-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]benzenesulfonic acid?
The InChIKey is HCYSODXMMHWOES-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-18(2)13-7-5-12(6-8-13)17(20)15-10-9-14(19(3)4)11-16(15)24(21,22)23/h5-11,17,20H,1-4H3,(H,21,22,23)/t17-/m0/s1.
What are the key properties of 5-(dimethylamino)-2-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]benzenesulfonic acid?
5-(dimethylamino)-2-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]benzenesulfonic acid has a molecular weight of 350.44 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-2-[(S)-[4-(dimethylamino)phenyl]-hydroxymethyl]benzenesulfonic acid is sourced from PubChem (CID 124635156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).