2-(2-methoxy-N-(4-methylphenyl)sulfonyl-5-nitroanilino)acetic acid

C16H16N2O7S — CID 28590072

IUPAC2-(2-methoxy-N-(4-methylphenyl)sulfonyl-5-nitroanilino)acetic acid
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H16N2O7S/c1-11-3-6-13(7-4-11)26(23,24)17(10-16(19)20)14-9-12(18(21)22)5-8-15(14)25-2/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyBGQLNXDSCQDDSU-UHFFFAOYSA-N
MW380.38 g/mol
LogP2.19
Rot. Bonds7

About 2-(2-methoxy-N-(4-methylphenyl)sulfonyl-5-nitroanilino)acetic acid

2-(2-methoxy-N-(4-methylphenyl)sulfonyl-5-nitroanilino)acetic acid (PubChem CID 28590072) has the molecular formula C16H16N2O7S and a molecular weight of 380.38 g/mol. Its IUPAC name is 2-(2-methoxy-N-(4-methylphenyl)sulfonyl-5-nitroanilino)acetic acid.

Molecular Properties

Compound Name2-(2-methoxy-N-(4-methylphenyl)sulfonyl-5-nitroanilino)acetic acid
PubChem CID28590072
Molecular FormulaC16H16N2O7S
Molecular Weight380.38 g/mol
Exact Mass380.07
IUPAC Name2-(2-methoxy-N-(4-methylphenyl)sulfonyl-5-nitroanilino)acetic acid
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H16N2O7S/c1-11-3-6-13(7-4-11)26(23,24)17(10-16(19)20)14-9-12(18(21)22)5-8-15(14)25-2/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyBGQLNXDSCQDDSU-UHFFFAOYSA-N
XLogP2.19
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 52.19
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

ethyl 2-(2-methoxy-5-methyl-N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100527321
2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetate
CID 2273005
2-(N-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methoxy-5-methylanilino)acetic acid
CID 100544131
methyl 2-(2-methoxy-N-(4-methylsulfanylphenyl)sulfonyl-5-nitroanilino)acetate
CID 100518837
methyl 2-(2-methyl-N-(4-methylphenyl)sulfonyl-4-nitroanilino)acetate
CID 50894197
N-[4-[ethyl-(2-methoxy-5-nitrophenyl)sulfamoyl]phenyl]acetamide
CID 100500433
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 1312620
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 126118203
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 126278971
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1203964
2-(4-methoxy-N-(4-nitrophenyl)sulfonylanilino)acetic acid
CID 100525847
2-(4-chloro-2-methyl-N-(4-nitrophenyl)sulfonylanilino)acetic acid
CID 100527380

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-N-(4-methylphenyl)sulfonyl-5-nitroanilino)acetic acid?
The IUPAC name of 2-(2-methoxy-N-(4-methylphenyl)sulfonyl-5-nitroanilino)acetic acid (CID 28590072) is 2-(2-methoxy-N-(4-methylphenyl)sulfonyl-5-nitroanilino)acetic acid.
What is the SMILES notation for 2-(2-methoxy-N-(4-methylphenyl)sulfonyl-5-nitroanilino)acetic acid?
The canonical SMILES for 2-(2-methoxy-N-(4-methylphenyl)sulfonyl-5-nitroanilino)acetic acid is COc1ccc([N+](=O)[O-])cc1N(CC(=O)O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(2-methoxy-N-(4-methylphenyl)sulfonyl-5-nitroanilino)acetic acid?
The InChIKey is BGQLNXDSCQDDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O7S/c1-11-3-6-13(7-4-11)26(23,24)17(10-16(19)20)14-9-12(18(21)22)5-8-15(14)25-2/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of 2-(2-methoxy-N-(4-methylphenyl)sulfonyl-5-nitroanilino)acetic acid?
2-(2-methoxy-N-(4-methylphenyl)sulfonyl-5-nitroanilino)acetic acid has a molecular weight of 380.38 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-N-(4-methylphenyl)sulfonyl-5-nitroanilino)acetic acid is sourced from PubChem (CID 28590072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).