2-(3-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid

C15H13ClN2O6S — CID 100536739

IUPAC2-(3-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C15H13ClN2O6S/c1-10-5-6-13(18(21)22)8-14(10)25(23,24)17(9-15(19)20)12-4-2-3-11(16)7-12/h2-8H,9H2,1H3,(H,19,20)
InChIKeyUUOAXMULVYTWAY-UHFFFAOYSA-N
MW384.80 g/mol
LogP2.84
Rot. Bonds6

About 2-(3-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid

2-(3-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid (PubChem CID 100536739) has the molecular formula C15H13ClN2O6S and a molecular weight of 384.80 g/mol. Its IUPAC name is 2-(3-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
PubChem CID100536739
Molecular FormulaC15H13ClN2O6S
Molecular Weight384.80 g/mol
Exact Mass384.02
IUPAC Name2-(3-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C15H13ClN2O6S/c1-10-5-6-13(18(21)22)8-14(10)25(23,24)17(9-15(19)20)12-4-2-3-11(16)7-12/h2-8H,9H2,1H3,(H,19,20)
InChIKeyUUOAXMULVYTWAY-UHFFFAOYSA-N
XLogP2.84
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.80
LogP ≤ 52.84
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-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid
CID 100539643
2-(3-chloro-2-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
CID 100538838
2-(4-bromo-3-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
CID 100539130
2-(2-methyl-N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid
CID 100540021
2-(3,5-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetic acid
CID 50892507
2-(4-cyclopentyloxy-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
CID 100541333
N-[2-(dimethylamino)ethyl]-2-methyl-5-nitro-N-phenylbenzenesulfonamide
CID 47085851
N,2-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 2920408
methyl 2-(2,3-dichloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate
CID 100540372
2-(4-chloro-2-methyl-N-(4-nitrophenyl)sulfonylanilino)acetic acid
CID 100527380
3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 61007016
2-(3-chloro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetic acid
CID 100515862

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid?
The IUPAC name of 2-(3-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid (CID 100536739) is 2-(3-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid.
What is the SMILES notation for 2-(3-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid?
The canonical SMILES for 2-(3-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid?
The InChIKey is UUOAXMULVYTWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O6S/c1-10-5-6-13(18(21)22)8-14(10)25(23,24)17(9-15(19)20)12-4-2-3-11(16)7-12/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 2-(3-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid?
2-(3-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid has a molecular weight of 384.80 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid is sourced from PubChem (CID 100536739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).