2-(N-(4-bromophenyl)sulfonyl-2-methoxy-5-nitroanilino)propanoic acid

C16H15BrN2O7S — CID 50894183

IUPAC2-(N-(4-bromophenyl)sulfonyl-2-methoxy-5-nitroanilino)propanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1N(C(C)C(=O)O)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H15BrN2O7S/c1-10(16(20)21)18(27(24,25)13-6-3-11(17)4-7-13)14-9-12(19(22)23)5-8-15(14)26-2/h3-10H,1-2H3,(H,20,21)
InChIKeyIGLCCIVMLPOREJ-UHFFFAOYSA-N
MW459.27 g/mol
LogP3.03
Rot. Bonds7

About 2-(N-(4-bromophenyl)sulfonyl-2-methoxy-5-nitroanilino)propanoic acid

2-(N-(4-bromophenyl)sulfonyl-2-methoxy-5-nitroanilino)propanoic acid (PubChem CID 50894183) has the molecular formula C16H15BrN2O7S and a molecular weight of 459.27 g/mol. Its IUPAC name is 2-(N-(4-bromophenyl)sulfonyl-2-methoxy-5-nitroanilino)propanoic acid.

Molecular Properties

Compound Name2-(N-(4-bromophenyl)sulfonyl-2-methoxy-5-nitroanilino)propanoic acid
PubChem CID50894183
Molecular FormulaC16H15BrN2O7S
Molecular Weight459.27 g/mol
Exact Mass457.98
IUPAC Name2-(N-(4-bromophenyl)sulfonyl-2-methoxy-5-nitroanilino)propanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1N(C(C)C(=O)O)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H15BrN2O7S/c1-10(16(20)21)18(27(24,25)13-6-3-11(17)4-7-13)14-9-12(19(22)23)5-8-15(14)26-2/h3-10H,1-2H3,(H,20,21)
InChIKeyIGLCCIVMLPOREJ-UHFFFAOYSA-N
XLogP3.03
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.27
LogP ≤ 53.03
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

2-(N-(4-bromophenyl)sulfonyl-2-methyl-4-nitroanilino)propanoyl chloride
CID 50895034
(2-methoxy-5-nitrophenyl)-propan-2-ylcarbamic acid
CID 57351837
2-(N-(4-bromophenyl)sulfonyl-4-methoxyanilino)propanoic acid
CID 50891444
2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50895239
N-(2-methoxy-5-nitrophenyl)-N-propan-2-ylacetamide
CID 59092898
2-(2-methoxy-N-(4-methylphenyl)sulfonyl-5-nitroanilino)acetic acid
CID 28590072
N-(2-methoxy-5-nitrophenyl)-N-methylpropanamide
CID 59167877
2-(N-(4-chlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoic acid
CID 50895135
2-(N-(4-bromophenyl)sulfonyl-2,3-dichloroanilino)propanoic acid
CID 50892386
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 126118203
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
CID 5000921
2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133146295

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-bromophenyl)sulfonyl-2-methoxy-5-nitroanilino)propanoic acid?
The IUPAC name of 2-(N-(4-bromophenyl)sulfonyl-2-methoxy-5-nitroanilino)propanoic acid (CID 50894183) is 2-(N-(4-bromophenyl)sulfonyl-2-methoxy-5-nitroanilino)propanoic acid.
What is the SMILES notation for 2-(N-(4-bromophenyl)sulfonyl-2-methoxy-5-nitroanilino)propanoic acid?
The canonical SMILES for 2-(N-(4-bromophenyl)sulfonyl-2-methoxy-5-nitroanilino)propanoic acid is COc1ccc([N+](=O)[O-])cc1N(C(C)C(=O)O)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-(N-(4-bromophenyl)sulfonyl-2-methoxy-5-nitroanilino)propanoic acid?
The InChIKey is IGLCCIVMLPOREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O7S/c1-10(16(20)21)18(27(24,25)13-6-3-11(17)4-7-13)14-9-12(19(22)23)5-8-15(14)26-2/h3-10H,1-2H3,(H,20,21).
What are the key properties of 2-(N-(4-bromophenyl)sulfonyl-2-methoxy-5-nitroanilino)propanoic acid?
2-(N-(4-bromophenyl)sulfonyl-2-methoxy-5-nitroanilino)propanoic acid has a molecular weight of 459.27 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-bromophenyl)sulfonyl-2-methoxy-5-nitroanilino)propanoic acid is sourced from PubChem (CID 50894183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).