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

C15H14N2O6S — CID 50890046

IUPAC2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)acetic acid
SMILESCc1ccccc1N(CC(=O)O)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O6S/c1-11-5-2-3-8-14(11)16(10-15(18)19)24(22,23)13-7-4-6-12(9-13)17(20)21/h2-9H,10H2,1H3,(H,18,19)
InChIKeyVYSKITNSVPMVON-UHFFFAOYSA-N
MW350.35 g/mol
LogP2.18
Rot. Bonds6

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

2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)acetic acid (PubChem CID 50890046) has the molecular formula C15H14N2O6S and a molecular weight of 350.35 g/mol. Its IUPAC name is 2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)acetic acid.

Molecular Properties

Compound Name2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)acetic acid
PubChem CID50890046
Molecular FormulaC15H14N2O6S
Molecular Weight350.35 g/mol
Exact Mass350.06
IUPAC Name2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)acetic acid
SMILESCc1ccccc1N(CC(=O)O)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O6S/c1-11-5-2-3-8-14(11)16(10-15(18)19)24(22,23)13-7-4-6-12(9-13)17(20)21/h2-9H,10H2,1H3,(H,18,19)
InChIKeyVYSKITNSVPMVON-UHFFFAOYSA-N
XLogP2.18
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 52.18
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

N-(2-hydrazinyl-2-oxoethyl)-N-(2-methylphenyl)-3-nitrobenzenesulfonamide
CID 50889920
2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetic acid
CID 50893641
2-(2,3-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50891800
ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523249
2-(3,5-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetic acid
CID 50892507
3-[N-(benzenesulfonyl)-2-methyl-4-nitroanilino]propanoic acid
CID 50894165
2-(2-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50890405
3-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50892323
3-(2-methoxy-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891591
2-(4-chloro-2-methyl-N-(4-nitrophenyl)sulfonylanilino)acetic acid
CID 100527380
3-(2-iodo-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891292
methyl 2-[naphthalen-1-yl-(3-nitrophenyl)sulfonylamino]acetate
CID 50894140

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)acetic acid?
The IUPAC name of 2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)acetic acid (CID 50890046) is 2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)acetic acid.
What is the SMILES notation for 2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)acetic acid?
The canonical SMILES for 2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)acetic acid is Cc1ccccc1N(CC(=O)O)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)acetic acid?
The InChIKey is VYSKITNSVPMVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6S/c1-11-5-2-3-8-14(11)16(10-15(18)19)24(22,23)13-7-4-6-12(9-13)17(20)21/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of 2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)acetic acid?
2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)acetic acid has a molecular weight of 350.35 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)acetic acid is sourced from PubChem (CID 50890046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).