2-[(2,6-dichloro-3-pyridinyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid

C16H16Cl2N2O7S — CID 47088946

IUPAC2-[(2,6-dichloro-3-pyridinyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
SMILESCOCCOc1cc(NS(=O)(=O)c2ccc(Cl)nc2Cl)c(C(=O)O)cc1OC
InChIInChI=1S/C16H16Cl2N2O7S/c1-25-5-6-27-12-8-10(9(16(21)22)7-11(12)26-2)20-28(23,24)13-3-4-14(17)19-15(13)18/h3-4,7-8,20H,5-6H2,1-2H3,(H,21,22)
InChIKeyFKRQECVCNQFZLQ-UHFFFAOYSA-N
MW451.28 g/mol
LogP2.92
Rot. Bonds9

About 2-[(2,6-dichloro-3-pyridinyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid

2-[(2,6-dichloro-3-pyridinyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid (PubChem CID 47088946) has the molecular formula C16H16Cl2N2O7S and a molecular weight of 451.28 g/mol. Its IUPAC name is 2-[(2,6-dichloro-3-pyridinyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid.

Molecular Properties

Compound Name2-[(2,6-dichloro-3-pyridinyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
PubChem CID47088946
Molecular FormulaC16H16Cl2N2O7S
Molecular Weight451.28 g/mol
Exact Mass450.01
IUPAC Name2-[(2,6-dichloro-3-pyridinyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
SMILESCOCCOc1cc(NS(=O)(=O)c2ccc(Cl)nc2Cl)c(C(=O)O)cc1OC
InChIInChI=1S/C16H16Cl2N2O7S/c1-25-5-6-27-12-8-10(9(16(21)22)7-11(12)26-2)20-28(23,24)13-3-4-14(17)19-15(13)18/h3-4,7-8,20H,5-6H2,1-2H3,(H,21,22)
InChIKeyFKRQECVCNQFZLQ-UHFFFAOYSA-N
XLogP2.92
TPSA124.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.28
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
CID 39829304
2-[(5-bromo-2-methylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
CID 24580581
2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
CID 24580568
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
CID 24580523
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
CID 24580580
2-chloro-5-[(2,6-dichloro-3-pyridinyl)sulfonylamino]benzoic acid
CID 51133066
2-(2,2-dimethylpropanoylamino)-4,5-bis(2-methoxyethoxy)benzoic acid
CID 141326742
dimethyl 4-methoxy-5-(2-methoxyethoxy)benzene-1,2-dicarboxylate
CID 59569387
4-methoxy-3-[[4-methoxy-3-(2-methoxyethoxy)phenyl]sulfamoyl]benzoic acid
CID 55624724
5-[2-[4-carboxy-2-methoxy-5-(methylamino)phenoxy]ethyl]-4-chloro-2-(methylamino)benzoic acid
CID 162752140
5-chloro-2-methoxy-4-(3-methoxypropylsulfonylamino)benzoic acid
CID 63290355
2-[(4-hexylphenyl)sulfonylamino]-4,5-dimethoxybenzoic acid
CID 84552363

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichloro-3-pyridinyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid?
The IUPAC name of 2-[(2,6-dichloro-3-pyridinyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid (CID 47088946) is 2-[(2,6-dichloro-3-pyridinyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid.
What is the SMILES notation for 2-[(2,6-dichloro-3-pyridinyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid?
The canonical SMILES for 2-[(2,6-dichloro-3-pyridinyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid is COCCOc1cc(NS(=O)(=O)c2ccc(Cl)nc2Cl)c(C(=O)O)cc1OC.
What is the InChIKey of 2-[(2,6-dichloro-3-pyridinyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid?
The InChIKey is FKRQECVCNQFZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2O7S/c1-25-5-6-27-12-8-10(9(16(21)22)7-11(12)26-2)20-28(23,24)13-3-4-14(17)19-15(13)18/h3-4,7-8,20H,5-6H2,1-2H3,(H,21,22).
What are the key properties of 2-[(2,6-dichloro-3-pyridinyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid?
2-[(2,6-dichloro-3-pyridinyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid has a molecular weight of 451.28 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichloro-3-pyridinyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid is sourced from PubChem (CID 47088946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).