2-(4-bromo-3-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid

C16H15BrN2O6S — CID 100539130

IUPAC2-(4-bromo-3-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
SMILESCc1cc(N(CC(=O)O)S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)ccc1Br
InChIInChI=1S/C16H15BrN2O6S/c1-10-3-4-13(19(22)23)8-15(10)26(24,25)18(9-16(20)21)12-5-6-14(17)11(2)7-12/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeySKPXFRYMANAYNB-UHFFFAOYSA-N
MW443.28 g/mol
LogP3.25
Rot. Bonds6

About 2-(4-bromo-3-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid

2-(4-bromo-3-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid (PubChem CID 100539130) has the molecular formula C16H15BrN2O6S and a molecular weight of 443.28 g/mol. Its IUPAC name is 2-(4-bromo-3-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid.

Molecular Properties

Compound Name2-(4-bromo-3-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
PubChem CID100539130
Molecular FormulaC16H15BrN2O6S
Molecular Weight443.28 g/mol
Exact Mass441.98
IUPAC Name2-(4-bromo-3-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
SMILESCc1cc(N(CC(=O)O)S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)ccc1Br
InChIInChI=1S/C16H15BrN2O6S/c1-10-3-4-13(19(22)23)8-15(10)26(24,25)18(9-16(20)21)12-5-6-14(17)11(2)7-12/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeySKPXFRYMANAYNB-UHFFFAOYSA-N
XLogP3.25
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.28
LogP ≤ 53.25
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-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
CID 100536739
2-(4-cyclopentyloxy-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
CID 100541333
2-(4-bromo-3-methyl-N-(4-methylphenyl)sulfonylanilino)acetic acid
CID 28590060
2-(2-methyl-N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid
CID 100540021
2-(3-chloro-2-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
CID 100538838
3-[ethyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 61007016
N-[2-(dimethylamino)ethyl]-2-methyl-5-nitro-N-phenylbenzenesulfonamide
CID 47085851
N-(3,4-dimethoxyphenyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
CID 100537791
N-ethyl-2-methyl-5-nitro-N-(4-propan-2-yloxyphenyl)benzenesulfonamide
CID 100540982
2-methyl-2-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 62817268
2-(3,4-difluoro-N-(4-nitrophenyl)sulfonylanilino)acetic acid
CID 100528892

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid?
The IUPAC name of 2-(4-bromo-3-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid (CID 100539130) is 2-(4-bromo-3-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid.
What is the SMILES notation for 2-(4-bromo-3-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid?
The canonical SMILES for 2-(4-bromo-3-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid is Cc1cc(N(CC(=O)O)S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid?
The InChIKey is SKPXFRYMANAYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O6S/c1-10-3-4-13(19(22)23)8-15(10)26(24,25)18(9-16(20)21)12-5-6-14(17)11(2)7-12/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of 2-(4-bromo-3-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid?
2-(4-bromo-3-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid has a molecular weight of 443.28 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid is sourced from PubChem (CID 100539130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).