2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetic acid

C17H18N2O6S — CID 50893641

IUPAC2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetic acid
SMILESCC(C)c1ccccc1N(CC(=O)O)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O6S/c1-12(2)15-8-3-4-9-16(15)18(11-17(20)21)26(24,25)14-7-5-6-13(10-14)19(22)23/h3-10,12H,11H2,1-2H3,(H,20,21)
InChIKeyWIJOWOMOCKRGMX-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.00
Rot. Bonds7

About 2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetic acid

2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetic acid (PubChem CID 50893641) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetic acid.

Molecular Properties

Compound Name2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetic acid
PubChem CID50893641
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetic acid
SMILESCC(C)c1ccccc1N(CC(=O)O)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O6S/c1-12(2)15-8-3-4-9-16(15)18(11-17(20)21)26(24,25)14-7-5-6-13(10-14)19(22)23/h3-10,12H,11H2,1-2H3,(H,20,21)
InChIKeyWIJOWOMOCKRGMX-UHFFFAOYSA-N
XLogP3.00
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.00
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-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride
CID 50893687
2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)acetic acid
CID 50890046
2-(3,5-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetic acid
CID 50892507
2-(2-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50890405
3-(2-methoxy-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891591
3-(2-iodo-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891292
N-(2-hydrazinyl-2-oxoethyl)-N-(2-methylphenyl)-3-nitrobenzenesulfonamide
CID 50889920
methyl 2-[naphthalen-1-yl-(3-nitrophenyl)sulfonylamino]acetate
CID 50894140
2-(2,3-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50891800
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 100562533
4-(N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50889630
2-(2,3-dichloro-N-(4-nitrophenyl)sulfonylanilino)acetic acid
CID 100529092

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetic acid?
The IUPAC name of 2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetic acid (CID 50893641) is 2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetic acid.
What is the SMILES notation for 2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetic acid?
The canonical SMILES for 2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetic acid is CC(C)c1ccccc1N(CC(=O)O)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetic acid?
The InChIKey is WIJOWOMOCKRGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-12(2)15-8-3-4-9-16(15)18(11-17(20)21)26(24,25)14-7-5-6-13(10-14)19(22)23/h3-10,12H,11H2,1-2H3,(H,20,21).
What are the key properties of 2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetic acid?
2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetic acid has a molecular weight of 378.41 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetic acid is sourced from PubChem (CID 50893641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).