butane-1-sulfonamide;4-nitrobenzoic acid

C11H16N2O6S — CID 174382044

IUPACbutane-1-sulfonamide;4-nitrobenzoic acid
SMILESCCCCS(N)(=O)=O.O=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5NO4.C4H11NO2S/c9-7(10)5-1-3-6(4-2-5)8(11)12;1-2-3-4-8(5,6)7/h1-4H,(H,9,10);2-4H2,1H3,(H2,5,6,7)
InChIKeyKNZHNMOERXKIEB-UHFFFAOYSA-N
MW304.32 g/mol
LogP1.37
Rot. Bonds5

About butane-1-sulfonamide;4-nitrobenzoic acid

butane-1-sulfonamide;4-nitrobenzoic acid (PubChem CID 174382044) has the molecular formula C11H16N2O6S and a molecular weight of 304.32 g/mol. Its IUPAC name is butane-1-sulfonamide;4-nitrobenzoic acid.

Molecular Properties

Compound Namebutane-1-sulfonamide;4-nitrobenzoic acid
PubChem CID174382044
Molecular FormulaC11H16N2O6S
Molecular Weight304.32 g/mol
Exact Mass304.07
IUPAC Namebutane-1-sulfonamide;4-nitrobenzoic acid
SMILESCCCCS(N)(=O)=O.O=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H5NO4.C4H11NO2S/c9-7(10)5-1-3-6(4-2-5)8(11)12;1-2-3-4-8(5,6)7/h1-4H,(H,9,10);2-4H2,1H3,(H2,5,6,7)
InChIKeyKNZHNMOERXKIEB-UHFFFAOYSA-N
XLogP1.37
TPSA140.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.37
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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Frequently Asked Questions

What is the IUPAC name of butane-1-sulfonamide;4-nitrobenzoic acid?
The IUPAC name of butane-1-sulfonamide;4-nitrobenzoic acid (CID 174382044) is butane-1-sulfonamide;4-nitrobenzoic acid.
What is the SMILES notation for butane-1-sulfonamide;4-nitrobenzoic acid?
The canonical SMILES for butane-1-sulfonamide;4-nitrobenzoic acid is CCCCS(N)(=O)=O.O=C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of butane-1-sulfonamide;4-nitrobenzoic acid?
The InChIKey is KNZHNMOERXKIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4.C4H11NO2S/c9-7(10)5-1-3-6(4-2-5)8(11)12;1-2-3-4-8(5,6)7/h1-4H,(H,9,10);2-4H2,1H3,(H2,5,6,7).
What are the key properties of butane-1-sulfonamide;4-nitrobenzoic acid?
butane-1-sulfonamide;4-nitrobenzoic acid has a molecular weight of 304.32 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-sulfonamide;4-nitrobenzoic acid is sourced from PubChem (CID 174382044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).