methyl 4-[[4-(3-aminophenyl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate

C19H16ClNO5S2 — CID 158738067

IUPACmethyl 4-[[4-(3-aminophenyl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2cc(-c3cccc(N)c3)c(Cl)s2)cc1O
InChIInChI=1S/C19H16ClNO5S2/c1-26-19(23)14-6-5-11(7-16(14)22)10-28(24,25)17-9-15(18(20)27-17)12-3-2-4-13(21)8-12/h2-9,22H,10,21H2,1H3
InChIKeyILXXNOGJCMRJFW-UHFFFAOYSA-N
MW437.93 g/mol
LogP4.12
Rot. Bonds5

About methyl 4-[[4-(3-aminophenyl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate

methyl 4-[[4-(3-aminophenyl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate (PubChem CID 158738067) has the molecular formula C19H16ClNO5S2 and a molecular weight of 437.93 g/mol. Its IUPAC name is methyl 4-[[4-(3-aminophenyl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(3-aminophenyl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate
PubChem CID158738067
Molecular FormulaC19H16ClNO5S2
Molecular Weight437.93 g/mol
Exact Mass437.02
IUPAC Namemethyl 4-[[4-(3-aminophenyl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2cc(-c3cccc(N)c3)c(Cl)s2)cc1O
InChIInChI=1S/C19H16ClNO5S2/c1-26-19(23)14-6-5-11(7-16(14)22)10-28(24,25)17-9-15(18(20)27-17)12-3-2-4-13(21)8-12/h2-9,22H,10,21H2,1H3
InChIKeyILXXNOGJCMRJFW-UHFFFAOYSA-N
XLogP4.12
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[4-(1,3-benzodioxol-5-yl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate
CID 149429423
methyl 4-[(2,5-dichloro-4-methylthiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate
CID 159907059
methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylmethyl]benzoate
CID 148692278
2-methoxybutyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate
CID 149089166
methyl 4-[[3-(3-ethoxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
CID 153236385
3-(4-methylpiperazin-1-yl)propyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate
CID 158874140
methyl 4-(3-aminophenyl)thiophene-3-carboxylate
CID 117223546
3-morpholin-4-ylpropyl 4-[(4,5-dichlorothiophen-2-yl)sulfonylmethyl]-2-hydroxybenzoate
CID 159252012
methyl 4-(3-aminophenyl)-1H-pyrrole-3-carboxylate
CID 117223553
2-[4-[[5-chloro-4-[3-(hydroxymethyl)phenyl]thiophen-2-yl]sulfonylamino]-2-hydroxybenzoyl]oxy-4-[[5-chloro-4-(4-hydroxyphenyl)thiophen-2-yl]sulfonylamino]benzoic acid
CID 123739159
2-methoxyethyl 4-[(3,5-dichlorophenyl)sulfonylmethyl]-2-hydroxybenzoate
CID 159931860
methyl 5-(3-aminophenyl)-2-fluoro-4-methylbenzoate
CID 171905843

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(3-aminophenyl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate?
The IUPAC name of methyl 4-[[4-(3-aminophenyl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate (CID 158738067) is methyl 4-[[4-(3-aminophenyl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-[[4-(3-aminophenyl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate?
The canonical SMILES for methyl 4-[[4-(3-aminophenyl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate is COC(=O)c1ccc(CS(=O)(=O)c2cc(-c3cccc(N)c3)c(Cl)s2)cc1O.
What is the InChIKey of methyl 4-[[4-(3-aminophenyl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate?
The InChIKey is ILXXNOGJCMRJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO5S2/c1-26-19(23)14-6-5-11(7-16(14)22)10-28(24,25)17-9-15(18(20)27-17)12-3-2-4-13(21)8-12/h2-9,22H,10,21H2,1H3.
What are the key properties of methyl 4-[[4-(3-aminophenyl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate?
methyl 4-[[4-(3-aminophenyl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate has a molecular weight of 437.93 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(3-aminophenyl)-5-chlorothiophen-2-yl]sulfonylmethyl]-2-hydroxybenzoate is sourced from PubChem (CID 158738067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).