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

C18H19ClN2O9S — CID 24580580

IUPAC2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
SMILESCOCCOc1cc(NS(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)c(C(=O)O)cc1OC
InChIInChI=1S/C18H19ClN2O9S/c1-10-13(19)6-11(7-15(10)21(24)25)31(26,27)20-14-9-17(30-5-4-28-2)16(29-3)8-12(14)18(22)23/h6-9,20H,4-5H2,1-3H3,(H,22,23)
InChIKeyNWCJYKYOBGRGLX-UHFFFAOYSA-N
MW474.88 g/mol
LogP3.09
Rot. Bonds10

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

2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid (PubChem CID 24580580) has the molecular formula C18H19ClN2O9S and a molecular weight of 474.88 g/mol. Its IUPAC name is 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
PubChem CID24580580
Molecular FormulaC18H19ClN2O9S
Molecular Weight474.88 g/mol
Exact Mass474.05
IUPAC Name2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
SMILESCOCCOc1cc(NS(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)c(C(=O)O)cc1OC
InChIInChI=1S/C18H19ClN2O9S/c1-10-13(19)6-11(7-15(10)21(24)25)31(26,27)20-14-9-17(30-5-4-28-2)16(29-3)8-12(14)18(22)23/h6-9,20H,4-5H2,1-3H3,(H,22,23)
InChIKeyNWCJYKYOBGRGLX-UHFFFAOYSA-N
XLogP3.09
TPSA154.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.88
LogP ≤ 53.09
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
CID 24580523
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
3-chloro-N-(2-methoxyethoxy)-4-methyl-5-nitrobenzenesulfonamide
CID 82715055
3-chloro-N-(2-methoxy-5-methylphenyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8513789
2-[(2,6-dichloro-3-pyridinyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
CID 47088946
2-[(5-bromo-2-methylphenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
CID 24580581
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612
methyl 4,5-dimethoxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate
CID 4824340
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
5-bromo-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoic acid
CID 21065061
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]oxyacetic acid
CID 60661220

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid?
The IUPAC name of 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid (CID 24580580) is 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid.
What is the SMILES notation for 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid?
The canonical SMILES for 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid is COCCOc1cc(NS(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)c(C(=O)O)cc1OC.
What is the InChIKey of 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid?
The InChIKey is NWCJYKYOBGRGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O9S/c1-10-13(19)6-11(7-15(10)21(24)25)31(26,27)20-14-9-17(30-5-4-28-2)16(29-3)8-12(14)18(22)23/h6-9,20H,4-5H2,1-3H3,(H,22,23).
What are the key properties of 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid?
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid has a molecular weight of 474.88 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid is sourced from PubChem (CID 24580580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).