4-(N-(3-nitrophenyl)sulfonylanilino)butanoic acid

C16H16N2O6S — CID 50889630

IUPAC4-(N-(3-nitrophenyl)sulfonylanilino)butanoic acid
SMILESO=C(O)CCCN(c1ccccc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O6S/c19-16(20)10-5-11-17(13-6-2-1-3-7-13)25(23,24)15-9-4-8-14(12-15)18(21)22/h1-4,6-9,12H,5,10-11H2,(H,19,20)
InChIKeyMHHJORBAPSANNF-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.65
Rot. Bonds8

About 4-(N-(3-nitrophenyl)sulfonylanilino)butanoic acid

4-(N-(3-nitrophenyl)sulfonylanilino)butanoic acid (PubChem CID 50889630) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is 4-(N-(3-nitrophenyl)sulfonylanilino)butanoic acid.

Molecular Properties

Compound Name4-(N-(3-nitrophenyl)sulfonylanilino)butanoic acid
PubChem CID50889630
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Name4-(N-(3-nitrophenyl)sulfonylanilino)butanoic acid
SMILESO=C(O)CCCN(c1ccccc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N2O6S/c19-16(20)10-5-11-17(13-6-2-1-3-7-13)25(23,24)15-9-4-8-14(12-15)18(21)22/h1-4,6-9,12H,5,10-11H2,(H,19,20)
InChIKeyMHHJORBAPSANNF-UHFFFAOYSA-N
XLogP2.65
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.65
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

4-(3-methoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50891561
4-(4-chloro-3-methyl-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50895569
3-[N-(3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]propanoic acid
CID 50893225
3-(2-iodo-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891292
4-(N-(3,4-dichlorophenyl)sulfonylanilino)butanoic acid
CID 50889582
4-(2,5-dimethoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50895169
3-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50892323
3-(2-methoxy-N-(3-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891591
4-(3-nitro-N-propan-2-ylanilino)butanoic acid
CID 54925929
3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008749
4-[N-(benzenesulfonyl)-4-iodoanilino]butanoic acid
CID 50891009
2-(3,5-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetic acid
CID 50892507

Frequently Asked Questions

What is the IUPAC name of 4-(N-(3-nitrophenyl)sulfonylanilino)butanoic acid?
The IUPAC name of 4-(N-(3-nitrophenyl)sulfonylanilino)butanoic acid (CID 50889630) is 4-(N-(3-nitrophenyl)sulfonylanilino)butanoic acid.
What is the SMILES notation for 4-(N-(3-nitrophenyl)sulfonylanilino)butanoic acid?
The canonical SMILES for 4-(N-(3-nitrophenyl)sulfonylanilino)butanoic acid is O=C(O)CCCN(c1ccccc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-(N-(3-nitrophenyl)sulfonylanilino)butanoic acid?
The InChIKey is MHHJORBAPSANNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S/c19-16(20)10-5-11-17(13-6-2-1-3-7-13)25(23,24)15-9-4-8-14(12-15)18(21)22/h1-4,6-9,12H,5,10-11H2,(H,19,20).
What are the key properties of 4-(N-(3-nitrophenyl)sulfonylanilino)butanoic acid?
4-(N-(3-nitrophenyl)sulfonylanilino)butanoic acid has a molecular weight of 364.38 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-(3-nitrophenyl)sulfonylanilino)butanoic acid is sourced from PubChem (CID 50889630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).