4-nitro-2-(pyrrolidin-1-ylsulfonylamino)benzoic acid

C11H13N3O6S — CID 63110789

IUPAC4-nitro-2-(pyrrolidin-1-ylsulfonylamino)benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1NS(=O)(=O)N1CCCC1
InChIInChI=1S/C11H13N3O6S/c15-11(16)9-4-3-8(14(17)18)7-10(9)12-21(19,20)13-5-1-2-6-13/h3-4,7,12H,1-2,5-6H2,(H,15,16)
InChIKeyFYWZLLVZUDYNKT-UHFFFAOYSA-N
MW315.31 g/mol
LogP1.05
Rot. Bonds5

About 4-nitro-2-(pyrrolidin-1-ylsulfonylamino)benzoic acid

4-nitro-2-(pyrrolidin-1-ylsulfonylamino)benzoic acid (PubChem CID 63110789) has the molecular formula C11H13N3O6S and a molecular weight of 315.31 g/mol. Its IUPAC name is 4-nitro-2-(pyrrolidin-1-ylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name4-nitro-2-(pyrrolidin-1-ylsulfonylamino)benzoic acid
PubChem CID63110789
Molecular FormulaC11H13N3O6S
Molecular Weight315.31 g/mol
Exact Mass315.05
IUPAC Name4-nitro-2-(pyrrolidin-1-ylsulfonylamino)benzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1NS(=O)(=O)N1CCCC1
InChIInChI=1S/C11H13N3O6S/c15-11(16)9-4-3-8(14(17)18)7-10(9)12-21(19,20)13-5-1-2-6-13/h3-4,7,12H,1-2,5-6H2,(H,15,16)
InChIKeyFYWZLLVZUDYNKT-UHFFFAOYSA-N
XLogP1.05
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 51.05
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

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CID 105360812
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CID 63110863
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CID 63111221
N-(2-fluoro-5-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 18267838
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CID 63110805
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5-nitro-2-(trifluoromethylsulfonylamino)benzoic acid
CID 63110787
4-nitro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid
CID 80716181
5-nitro-2-(piperidine-1-carbonylamino)benzoic acid
CID 79156697
2-(but-3-yn-2-ylamino)-4-nitrobenzoic acid
CID 114417559
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-4-nitrobenzoic acid
CID 106189992

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(pyrrolidin-1-ylsulfonylamino)benzoic acid?
The IUPAC name of 4-nitro-2-(pyrrolidin-1-ylsulfonylamino)benzoic acid (CID 63110789) is 4-nitro-2-(pyrrolidin-1-ylsulfonylamino)benzoic acid.
What is the SMILES notation for 4-nitro-2-(pyrrolidin-1-ylsulfonylamino)benzoic acid?
The canonical SMILES for 4-nitro-2-(pyrrolidin-1-ylsulfonylamino)benzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1NS(=O)(=O)N1CCCC1.
What is the InChIKey of 4-nitro-2-(pyrrolidin-1-ylsulfonylamino)benzoic acid?
The InChIKey is FYWZLLVZUDYNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O6S/c15-11(16)9-4-3-8(14(17)18)7-10(9)12-21(19,20)13-5-1-2-6-13/h3-4,7,12H,1-2,5-6H2,(H,15,16).
What are the key properties of 4-nitro-2-(pyrrolidin-1-ylsulfonylamino)benzoic acid?
4-nitro-2-(pyrrolidin-1-ylsulfonylamino)benzoic acid has a molecular weight of 315.31 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(pyrrolidin-1-ylsulfonylamino)benzoic acid is sourced from PubChem (CID 63110789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).