2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid

C15H13ClN2O7S — CID 50895119

IUPAC2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid
SMILESCOc1ccc(Cl)cc1N(CC(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H13ClN2O7S/c1-25-13-7-6-10(16)8-12(13)17(9-15(19)20)26(23,24)14-5-3-2-4-11(14)18(21)22/h2-8H,9H2,1H3,(H,19,20)
InChIKeyCVVCHCCMRDKBFR-UHFFFAOYSA-N
MW400.80 g/mol
LogP2.54
Rot. Bonds7

About 2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid

2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid (PubChem CID 50895119) has the molecular formula C15H13ClN2O7S and a molecular weight of 400.80 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid.

Molecular Properties

Compound Name2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid
PubChem CID50895119
Molecular FormulaC15H13ClN2O7S
Molecular Weight400.80 g/mol
Exact Mass400.01
IUPAC Name2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid
SMILESCOc1ccc(Cl)cc1N(CC(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H13ClN2O7S/c1-25-13-7-6-10(16)8-12(13)17(9-15(19)20)26(23,24)14-5-3-2-4-11(14)18(21)22/h2-8H,9H2,1H3,(H,19,20)
InChIKeyCVVCHCCMRDKBFR-UHFFFAOYSA-N
XLogP2.54
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.80
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid
CID 50891057
4-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)butanoic acid
CID 50895272
2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50895239
2-(5-chloro-2-methoxy-N-naphthalen-2-ylsulfonylanilino)acetic acid
CID 100532770
2-[carboxymethyl-(2-nitrophenyl)sulfonylamino]benzoic acid
CID 50894406
methyl 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 997555
2-(N-(4-chlorophenyl)sulfonyl-2-methoxyanilino)acetic acid
CID 28590028
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetamide
CID 1102414
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-[[2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]ethyl]acetamide
CID 43891802
2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-[2-[[2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetyl]amino]ethyl]acetamide
CID 43891797
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(5-chloro-2-phenoxyphenyl)acetamide
CID 126276520
N-benzyl-2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)-N-methylacetamide
CID 1102369

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid?
The IUPAC name of 2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid (CID 50895119) is 2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid.
What is the SMILES notation for 2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid?
The canonical SMILES for 2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid is COc1ccc(Cl)cc1N(CC(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid?
The InChIKey is CVVCHCCMRDKBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O7S/c1-25-13-7-6-10(16)8-12(13)17(9-15(19)20)26(23,24)14-5-3-2-4-11(14)18(21)22/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid?
2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid has a molecular weight of 400.80 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid is sourced from PubChem (CID 50895119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).