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

C19H21Cl2NO7S — CID 24580568

IUPAC2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
SMILESCOCCOc1cc(NS(=O)(=O)c2c(C)c(Cl)cc(C)c2Cl)c(C(=O)O)cc1OC
InChIInChI=1S/C19H21Cl2NO7S/c1-10-7-13(20)11(2)18(17(10)21)30(25,26)22-14-9-16(29-6-5-27-3)15(28-4)8-12(14)19(23)24/h7-9,22H,5-6H2,1-4H3,(H,23,24)
InChIKeyUBFFZFOPBMJIIJ-UHFFFAOYSA-N
MW478.35 g/mol
LogP4.14
Rot. Bonds9

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

2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid (PubChem CID 24580568) has the molecular formula C19H21Cl2NO7S and a molecular weight of 478.35 g/mol. Its IUPAC name is 2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid.

Molecular Properties

Compound Name2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
PubChem CID24580568
Molecular FormulaC19H21Cl2NO7S
Molecular Weight478.35 g/mol
Exact Mass477.04
IUPAC Name2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
SMILESCOCCOc1cc(NS(=O)(=O)c2c(C)c(Cl)cc(C)c2Cl)c(C(=O)O)cc1OC
InChIInChI=1S/C19H21Cl2NO7S/c1-10-7-13(20)11(2)18(17(10)21)30(25,26)22-14-9-16(29-6-5-27-3)15(28-4)8-12(14)19(23)24/h7-9,22H,5-6H2,1-4H3,(H,23,24)
InChIKeyUBFFZFOPBMJIIJ-UHFFFAOYSA-N
XLogP4.14
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.35
LogP ≤ 54.14
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-[(3-chloro-4-methoxyphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
CID 39829304
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
CID 24580580
2-[(5-bromo-2-methylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
CID 24580581
2-[(2,6-dichloro-3-pyridinyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
CID 47088946
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
CID 24580523
4,5-dimethoxy-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]benzoic acid
CID 45291030
5-[2-[4-carboxy-2-methoxy-5-(methylamino)phenoxy]ethyl]-4-chloro-2-(methylamino)benzoic acid
CID 162752140
dimethyl 4-methoxy-5-(2-methoxyethoxy)benzene-1,2-dicarboxylate
CID 59569387
methyl 2-[(2,4-dichloro-5-methylphenyl)sulfonylamino]-4,5-dimethoxybenzoate
CID 3459990
2-chloro-5-methoxy-4-propoxybenzoic acid
CID 66528858
3-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]propanoic acid
CID 43091501
2-(2,2-dimethylpropanoylamino)-4,5-bis(2-methoxyethoxy)benzoic acid
CID 141326742

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid?
The IUPAC name of 2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid (CID 24580568) is 2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid.
What is the SMILES notation for 2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid?
The canonical SMILES for 2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid is COCCOc1cc(NS(=O)(=O)c2c(C)c(Cl)cc(C)c2Cl)c(C(=O)O)cc1OC.
What is the InChIKey of 2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid?
The InChIKey is UBFFZFOPBMJIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO7S/c1-10-7-13(20)11(2)18(17(10)21)30(25,26)22-14-9-16(29-6-5-27-3)15(28-4)8-12(14)19(23)24/h7-9,22H,5-6H2,1-4H3,(H,23,24).
What are the key properties of 2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid?
2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid has a molecular weight of 478.35 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid is sourced from PubChem (CID 24580568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).