2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid

C17H17ClN2O9S — CID 24580523

IUPAC2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
SMILESCOCCOc1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C(=O)O)cc1OC
InChIInChI=1S/C17H17ClN2O9S/c1-27-5-6-29-16-9-13(11(17(21)22)8-15(16)28-2)19-30(25,26)10-3-4-12(18)14(7-10)20(23)24/h3-4,7-9,19H,5-6H2,1-2H3,(H,21,22)
InChIKeyYUMXZLDLOFWHQP-UHFFFAOYSA-N
MW460.85 g/mol
LogP2.78
Rot. Bonds10

About 2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid

2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid (PubChem CID 24580523) has the molecular formula C17H17ClN2O9S and a molecular weight of 460.85 g/mol. Its IUPAC name is 2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
PubChem CID24580523
Molecular FormulaC17H17ClN2O9S
Molecular Weight460.85 g/mol
Exact Mass460.03
IUPAC Name2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
SMILESCOCCOc1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C(=O)O)cc1OC
InChIInChI=1S/C17H17ClN2O9S/c1-27-5-6-29-16-9-13(11(17(21)22)8-15(16)28-2)19-30(25,26)10-3-4-12(18)14(7-10)20(23)24/h3-4,7-9,19H,5-6H2,1-2H3,(H,21,22)
InChIKeyYUMXZLDLOFWHQP-UHFFFAOYSA-N
XLogP2.78
TPSA154.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.85
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
CID 24580580
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
CID 39829304
2-[(2,6-dichloro-3-pyridinyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
CID 47088946
2-[(2,5-dichloro-3,6-dimethylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
CID 24580568
methyl 4,5-dimethoxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate
CID 4824340
5-bromo-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoic acid
CID 21065061
2-[(5-bromo-2-methylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
CID 24580581
N-(2-acetylphenyl)-4-chloro-3-nitrobenzenesulfonamide
CID 4270377
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
N-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 18278938
4-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-hydroxybenzoic acid
CID 108783441

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid?
The IUPAC name of 2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid (CID 24580523) is 2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid.
What is the SMILES notation for 2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid?
The canonical SMILES for 2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid is COCCOc1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C(=O)O)cc1OC.
What is the InChIKey of 2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid?
The InChIKey is YUMXZLDLOFWHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O9S/c1-27-5-6-29-16-9-13(11(17(21)22)8-15(16)28-2)19-30(25,26)10-3-4-12(18)14(7-10)20(23)24/h3-4,7-9,19H,5-6H2,1-2H3,(H,21,22).
What are the key properties of 2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid?
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid has a molecular weight of 460.85 g/mol, XLogP of 2.78, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid is sourced from PubChem (CID 24580523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).