2-(2,3-dichloro-N-(4-nitrophenyl)sulfonylanilino)acetic acid

C14H10Cl2N2O6S — CID 100529092

IUPAC2-(2,3-dichloro-N-(4-nitrophenyl)sulfonylanilino)acetic acid
SMILESO=C(O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10Cl2N2O6S/c15-11-2-1-3-12(14(11)16)17(8-13(19)20)25(23,24)10-6-4-9(5-7-10)18(21)22/h1-7H,8H2,(H,19,20)
InChIKeyQELDDMVVJCIQSE-UHFFFAOYSA-N
MW405.22 g/mol
LogP3.18
Rot. Bonds6

About 2-(2,3-dichloro-N-(4-nitrophenyl)sulfonylanilino)acetic acid

2-(2,3-dichloro-N-(4-nitrophenyl)sulfonylanilino)acetic acid (PubChem CID 100529092) has the molecular formula C14H10Cl2N2O6S and a molecular weight of 405.22 g/mol. Its IUPAC name is 2-(2,3-dichloro-N-(4-nitrophenyl)sulfonylanilino)acetic acid.

Molecular Properties

Compound Name2-(2,3-dichloro-N-(4-nitrophenyl)sulfonylanilino)acetic acid
PubChem CID100529092
Molecular FormulaC14H10Cl2N2O6S
Molecular Weight405.22 g/mol
Exact Mass403.96
IUPAC Name2-(2,3-dichloro-N-(4-nitrophenyl)sulfonylanilino)acetic acid
SMILESO=C(O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10Cl2N2O6S/c15-11-2-1-3-12(14(11)16)17(8-13(19)20)25(23,24)10-6-4-9(5-7-10)18(21)22/h1-7H,8H2,(H,19,20)
InChIKeyQELDDMVVJCIQSE-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-(N-(4-acetamidophenyl)sulfonyl-2,3-dichloroanilino)acetic acid
CID 50889512
2-(N-(4-acetamidophenyl)sulfonyl-2-chloro-5-nitroanilino)acetic acid
CID 50889737
2-(4-chloro-2-methyl-N-(4-nitrophenyl)sulfonylanilino)acetic acid
CID 100527380
2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[(Z)-(3-nitrophenyl)methylideneamino]acetamide
CID 28588575
2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-nitrophenyl)acetamide
CID 126412342
2-(3-chloro-2-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
CID 100538838
2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl chloride
CID 50892343
2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-methylacetamide
CID 555613
2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)acetic acid
CID 50890046
methyl 2-(2,3-dichloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate
CID 100540372
2-(N-(4-bromophenyl)sulfonyl-3-chloro-2-methylanilino)acetic acid
CID 50895830
2-[N-(benzenesulfonyl)-2,3-dichloroanilino]-N-[2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-methylamino]ethyl]-N-methylacetamide
CID 21212091

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichloro-N-(4-nitrophenyl)sulfonylanilino)acetic acid?
The IUPAC name of 2-(2,3-dichloro-N-(4-nitrophenyl)sulfonylanilino)acetic acid (CID 100529092) is 2-(2,3-dichloro-N-(4-nitrophenyl)sulfonylanilino)acetic acid.
What is the SMILES notation for 2-(2,3-dichloro-N-(4-nitrophenyl)sulfonylanilino)acetic acid?
The canonical SMILES for 2-(2,3-dichloro-N-(4-nitrophenyl)sulfonylanilino)acetic acid is O=C(O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(2,3-dichloro-N-(4-nitrophenyl)sulfonylanilino)acetic acid?
The InChIKey is QELDDMVVJCIQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2O6S/c15-11-2-1-3-12(14(11)16)17(8-13(19)20)25(23,24)10-6-4-9(5-7-10)18(21)22/h1-7H,8H2,(H,19,20).
What are the key properties of 2-(2,3-dichloro-N-(4-nitrophenyl)sulfonylanilino)acetic acid?
2-(2,3-dichloro-N-(4-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-(2,3-dichloro-N-(4-nitrophenyl)sulfonylanilino)acetic acid is sourced from PubChem (CID 100529092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).