4-chloro-2-methoxybenzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid

C16H15Cl2NO5S — CID 87831497

IUPAC4-chloro-2-methoxybenzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid
SMILESCOc1cc(Cl)ccc1C(N)=O.O=S(=O)(O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C8H8ClNO2.C8H7ClO3S/c1-12-7-4-5(9)2-3-6(7)8(10)11;9-8-3-1-2-7(6-8)4-5-13(10,11)12/h2-4H,1H3,(H2,10,11);1-6H,(H,10,11,12)/b;5-4+
InChIKeyXUYYYJZTPPOBII-RCKHEGBHSA-N
MW404.27 g/mol
LogP3.65
Rot. Bonds4

About 4-chloro-2-methoxybenzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid

4-chloro-2-methoxybenzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid (PubChem CID 87831497) has the molecular formula C16H15Cl2NO5S and a molecular weight of 404.27 g/mol. Its IUPAC name is 4-chloro-2-methoxybenzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid.

Molecular Properties

Compound Name4-chloro-2-methoxybenzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid
PubChem CID87831497
Molecular FormulaC16H15Cl2NO5S
Molecular Weight404.27 g/mol
Exact Mass403.00
IUPAC Name4-chloro-2-methoxybenzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid
SMILESCOc1cc(Cl)ccc1C(N)=O.O=S(=O)(O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C8H8ClNO2.C8H7ClO3S/c1-12-7-4-5(9)2-3-6(7)8(10)11;9-8-3-1-2-7(6-8)4-5-13(10,11)12/h2-4H,1H3,(H2,10,11);1-6H,(H,10,11,12)/b;5-4+
InChIKeyXUYYYJZTPPOBII-RCKHEGBHSA-N
XLogP3.65
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichlorobenzamide;(E)-2-(3-hydroxyphenyl)ethenesulfonic acid
CID 87701295
4-chloro-2-methoxybenzamide
CID 19741766
4-bromo-2-chlorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid
CID 174549658
2-chloro-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid
CID 174564812
2-bromo-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid
CID 174564696
2,4-bis(trifluoromethyl)benzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid
CID 87831752
(E)-3-(3-chlorophenyl)-1-(2-hydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 168891145
2-bromo-4-fluorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid
CID 87831780
1-(4-chloro-2-methoxyphenyl)-2-methylprop-2-en-1-one
CID 115780949
4-chloro-2-ethoxybenzamide
CID 126998915
4-bromo-2-chlorobenzamide;(E)-2-pyridin-3-ylethenesulfonic acid
CID 87641690
sodium (4-chloro-2-methoxybenzoyl)azanide
CID 143390401

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methoxybenzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid?
The IUPAC name of 4-chloro-2-methoxybenzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid (CID 87831497) is 4-chloro-2-methoxybenzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid.
What is the SMILES notation for 4-chloro-2-methoxybenzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid?
The canonical SMILES for 4-chloro-2-methoxybenzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid is COc1cc(Cl)ccc1C(N)=O.O=S(=O)(O)/C=C/c1cccc(Cl)c1.
What is the InChIKey of 4-chloro-2-methoxybenzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid?
The InChIKey is XUYYYJZTPPOBII-RCKHEGBHSA-N. The full InChI is InChI=1S/C8H8ClNO2.C8H7ClO3S/c1-12-7-4-5(9)2-3-6(7)8(10)11;9-8-3-1-2-7(6-8)4-5-13(10,11)12/h2-4H,1H3,(H2,10,11);1-6H,(H,10,11,12)/b;5-4+.
What are the key properties of 4-chloro-2-methoxybenzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid?
4-chloro-2-methoxybenzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid has a molecular weight of 404.27 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methoxybenzamide;(E)-2-(3-chlorophenyl)ethenesulfonic acid is sourced from PubChem (CID 87831497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).