2-(3,5-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetic acid

C14H10Cl2N2O6S — CID 50892507

IUPAC2-(3,5-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetic acid
SMILESO=C(O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10Cl2N2O6S/c15-9-4-10(16)6-12(5-9)17(8-14(19)20)25(23,24)13-3-1-2-11(7-13)18(21)22/h1-7H,8H2,(H,19,20)
InChIKeyVETNENWZGKLMAI-UHFFFAOYSA-N
MW405.22 g/mol
LogP3.18
Rot. Bonds6

About 2-(3,5-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetic acid

2-(3,5-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetic acid (PubChem CID 50892507) has the molecular formula C14H10Cl2N2O6S and a molecular weight of 405.22 g/mol. Its IUPAC name is 2-(3,5-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetic acid.

Molecular Properties

Compound Name2-(3,5-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetic acid
PubChem CID50892507
Molecular FormulaC14H10Cl2N2O6S
Molecular Weight405.22 g/mol
Exact Mass403.96
IUPAC Name2-(3,5-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetic acid
SMILESO=C(O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10Cl2N2O6S/c15-9-4-10(16)6-12(5-9)17(8-14(19)20)25(23,24)13-3-1-2-11(7-13)18(21)22/h1-7H,8H2,(H,19,20)
InChIKeyVETNENWZGKLMAI-UHFFFAOYSA-N
XLogP3.18
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.22
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-N-(3-nitrophenyl)sulfonylanilino)acetic acid
CID 50890046
2-(N-(3-nitrophenyl)sulfonyl-3-prop-2-enoxyanilino)acetic acid
CID 50894463
2-(3-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
CID 100536739
2-(4-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50890813
2-(4-iodo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50891021
2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetic acid
CID 50893641
4-(N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50889630
methyl 2-(3,5-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 50891954
methyl 2-(3,4-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523624
2-(3,4-difluoro-N-(4-nitrophenyl)sulfonylanilino)acetic acid
CID 100528892
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide
CID 846747
2-(N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid
CID 100539643

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetic acid?
The IUPAC name of 2-(3,5-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetic acid (CID 50892507) is 2-(3,5-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetic acid.
What is the SMILES notation for 2-(3,5-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetic acid?
The canonical SMILES for 2-(3,5-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetic acid is O=C(O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3,5-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetic acid?
The InChIKey is VETNENWZGKLMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2O6S/c15-9-4-10(16)6-12(5-9)17(8-14(19)20)25(23,24)13-3-1-2-11(7-13)18(21)22/h1-7H,8H2,(H,19,20).
What are the key properties of 2-(3,5-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetic acid?
2-(3,5-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetic acid has a molecular weight of 405.22 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetic acid is sourced from PubChem (CID 50892507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).