2-[[4-(2-methyl-5-nitrophenyl)phenyl]sulfonylamino]acetic acid

C15H14N2O6S — CID 110454051

IUPAC2-[[4-(2-methyl-5-nitrophenyl)phenyl]sulfonylamino]acetic acid
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(S(=O)(=O)NCC(=O)O)cc1
InChIInChI=1S/C15H14N2O6S/c1-10-2-5-12(17(20)21)8-14(10)11-3-6-13(7-4-11)24(22,23)16-9-15(18)19/h2-8,16H,9H2,1H3,(H,18,19)
InChIKeyHVWMWTAHZNCPBQ-UHFFFAOYSA-N
MW350.35 g/mol
LogP1.93
Rot. Bonds6

About 2-[[4-(2-methyl-5-nitrophenyl)phenyl]sulfonylamino]acetic acid

2-[[4-(2-methyl-5-nitrophenyl)phenyl]sulfonylamino]acetic acid (PubChem CID 110454051) has the molecular formula C15H14N2O6S and a molecular weight of 350.35 g/mol. Its IUPAC name is 2-[[4-(2-methyl-5-nitrophenyl)phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-methyl-5-nitrophenyl)phenyl]sulfonylamino]acetic acid
PubChem CID110454051
Molecular FormulaC15H14N2O6S
Molecular Weight350.35 g/mol
Exact Mass350.06
IUPAC Name2-[[4-(2-methyl-5-nitrophenyl)phenyl]sulfonylamino]acetic acid
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(S(=O)(=O)NCC(=O)O)cc1
InChIInChI=1S/C15H14N2O6S/c1-10-2-5-12(17(20)21)8-14(10)11-3-6-13(7-4-11)24(22,23)16-9-15(18)19/h2-8,16H,9H2,1H3,(H,18,19)
InChIKeyHVWMWTAHZNCPBQ-UHFFFAOYSA-N
XLogP1.93
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
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-methyl-4-(2-methyl-5-nitrophenyl)benzenesulfonamide
CID 110453871
4-(2-methyl-5-nitrophenyl)benzenesulfonamide
CID 110453851
2-[[2-(2-methylpropyl)-4-nitrophenyl]sulfonylamino]acetic acid
CID 142678158
N-(3,3-dimethyl-2-oxobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64994000
5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid
CID 62034501
3-(2-methyl-5-nitrophenyl)benzoic acid
CID 82039488
4-nitrobenzenesulfonyl chloride;4-nitro-N-(2-oxopropyl)benzenesulfonamide
CID 91082928
2-chloro-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-5-nitrobenzamide
CID 33340755
2-[(4-pyridin-4-ylphenyl)sulfonylamino]acetic acid
CID 110454054
2-[2-(4-chlorophenyl)-5-nitrophenyl]acetic acid
CID 11608998
3-[(4-bromophenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)propanamide
CID 17192374
2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]acetic acid
CID 120968641

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methyl-5-nitrophenyl)phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-(2-methyl-5-nitrophenyl)phenyl]sulfonylamino]acetic acid (CID 110454051) is 2-[[4-(2-methyl-5-nitrophenyl)phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-(2-methyl-5-nitrophenyl)phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-(2-methyl-5-nitrophenyl)phenyl]sulfonylamino]acetic acid is Cc1ccc([N+](=O)[O-])cc1-c1ccc(S(=O)(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[4-(2-methyl-5-nitrophenyl)phenyl]sulfonylamino]acetic acid?
The InChIKey is HVWMWTAHZNCPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6S/c1-10-2-5-12(17(20)21)8-14(10)11-3-6-13(7-4-11)24(22,23)16-9-15(18)19/h2-8,16H,9H2,1H3,(H,18,19).
What are the key properties of 2-[[4-(2-methyl-5-nitrophenyl)phenyl]sulfonylamino]acetic acid?
2-[[4-(2-methyl-5-nitrophenyl)phenyl]sulfonylamino]acetic acid has a molecular weight of 350.35 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methyl-5-nitrophenyl)phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 110454051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).