2-[(5-bromo-2-methylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid

C18H20BrNO7S — CID 24580581

IUPAC2-[(5-bromo-2-methylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
SMILESCOCCOc1cc(NS(=O)(=O)c2cc(Br)ccc2C)c(C(=O)O)cc1OC
InChIInChI=1S/C18H20BrNO7S/c1-11-4-5-12(19)8-17(11)28(23,24)20-14-10-16(27-7-6-25-2)15(26-3)9-13(14)18(21)22/h4-5,8-10,20H,6-7H2,1-3H3,(H,21,22)
InChIKeyUIPAGIZNOVJYEW-UHFFFAOYSA-N
MW474.33 g/mol
LogP3.29
Rot. Bonds9

About 2-[(5-bromo-2-methylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid

2-[(5-bromo-2-methylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid (PubChem CID 24580581) has the molecular formula C18H20BrNO7S and a molecular weight of 474.33 g/mol. Its IUPAC name is 2-[(5-bromo-2-methylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-methylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
PubChem CID24580581
Molecular FormulaC18H20BrNO7S
Molecular Weight474.33 g/mol
Exact Mass473.01
IUPAC Name2-[(5-bromo-2-methylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
SMILESCOCCOc1cc(NS(=O)(=O)c2cc(Br)ccc2C)c(C(=O)O)cc1OC
InChIInChI=1S/C18H20BrNO7S/c1-11-4-5-12(19)8-17(11)28(23,24)20-14-10-16(27-7-6-25-2)15(26-3)9-13(14)18(21)22/h4-5,8-10,20H,6-7H2,1-3H3,(H,21,22)
InChIKeyUIPAGIZNOVJYEW-UHFFFAOYSA-N
XLogP3.29
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.33
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,6-dichloro-3-pyridinyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
CID 47088946
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
CID 39829304
2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
CID 24580568
2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-5-methylbenzoic acid
CID 51114842
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
CID 24580523
methyl 4,5-dimethoxy-2-[(5-methoxycarbonyl-2-methylphenyl)sulfonylamino]benzoate
CID 35508855
5-bromo-N-(4-chloro-2,5-dimethoxyphenyl)-2-methylbenzenesulfonamide
CID 27993653
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
CID 24580580
methyl 2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-4,5-dimethoxybenzoate
CID 7941100
methyl 3-[[4-methoxy-3-(2-methoxyethoxy)phenyl]sulfamoyl]-4-methylbenzoate
CID 55624593
5-bromo-2-methoxy-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 26983087
5-bromo-2-methyl-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
CID 8512676

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid?
The IUPAC name of 2-[(5-bromo-2-methylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid (CID 24580581) is 2-[(5-bromo-2-methylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid.
What is the SMILES notation for 2-[(5-bromo-2-methylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid?
The canonical SMILES for 2-[(5-bromo-2-methylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid is COCCOc1cc(NS(=O)(=O)c2cc(Br)ccc2C)c(C(=O)O)cc1OC.
What is the InChIKey of 2-[(5-bromo-2-methylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid?
The InChIKey is UIPAGIZNOVJYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO7S/c1-11-4-5-12(19)8-17(11)28(23,24)20-14-10-16(27-7-6-25-2)15(26-3)9-13(14)18(21)22/h4-5,8-10,20H,6-7H2,1-3H3,(H,21,22).
What are the key properties of 2-[(5-bromo-2-methylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid?
2-[(5-bromo-2-methylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid has a molecular weight of 474.33 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid is sourced from PubChem (CID 24580581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).