3-nitro-N-pyridin-1-ium-1-ylbenzenesulfonamide

C11H10N3O4S+ — CID 135121721

IUPAC3-nitro-N-pyridin-1-ium-1-ylbenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N[n+]2ccccc2)c1
InChIInChI=1S/C11H10N3O4S/c15-14(16)10-5-4-6-11(9-10)19(17,18)12-13-7-2-1-3-8-13/h1-9,12H/q+1
InChIKeyRHGYUWJOMUZUKU-UHFFFAOYSA-N
MW280.29 g/mol
LogP0.81
Rot. Bonds4

About 3-nitro-N-pyridin-1-ium-1-ylbenzenesulfonamide

3-nitro-N-pyridin-1-ium-1-ylbenzenesulfonamide (PubChem CID 135121721) has the molecular formula C11H10N3O4S+ and a molecular weight of 280.29 g/mol. Its IUPAC name is 3-nitro-N-pyridin-1-ium-1-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-pyridin-1-ium-1-ylbenzenesulfonamide
PubChem CID135121721
Molecular FormulaC11H10N3O4S+
Molecular Weight280.29 g/mol
Exact Mass280.04
IUPAC Name3-nitro-N-pyridin-1-ium-1-ylbenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N[n+]2ccccc2)c1
InChIInChI=1S/C11H10N3O4S/c15-14(16)10-5-4-6-11(9-10)19(17,18)12-13-7-2-1-3-8-13/h1-9,12H/q+1
InChIKeyRHGYUWJOMUZUKU-UHFFFAOYSA-N
XLogP0.81
TPSA93.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N'-(benzenesulfonyl)-3-nitrobenzenesulfonohydrazide
CID 100974954
silver 3-nitrobenzenesulfonate
CID 139842266
N'-methyl-3-nitrobenzenesulfonohydrazide
CID 67127032
N-cycloheptyl-3-nitrobenzenesulfonamide
CID 19203727
N-(2-aminocyclopropyl)-3-nitrobenzenesulfonamide
CID 43596907
3-nitrobenzenesulfonic acid
CID 7387
(2S)-2-[(3-nitrophenyl)sulfonylamino]propanoic acid
CID 30080051
2-[(3-nitrophenyl)sulfonylamino]propanoic acid
CID 16785952
1-nitro-3-(trifluoromethylsulfonyl)benzene
CID 5052292
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
azane;3-nitrobenzenesulfonic acid
CID 158094440

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-pyridin-1-ium-1-ylbenzenesulfonamide?
The IUPAC name of 3-nitro-N-pyridin-1-ium-1-ylbenzenesulfonamide (CID 135121721) is 3-nitro-N-pyridin-1-ium-1-ylbenzenesulfonamide.
What is the SMILES notation for 3-nitro-N-pyridin-1-ium-1-ylbenzenesulfonamide?
The canonical SMILES for 3-nitro-N-pyridin-1-ium-1-ylbenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)N[n+]2ccccc2)c1.
What is the InChIKey of 3-nitro-N-pyridin-1-ium-1-ylbenzenesulfonamide?
The InChIKey is RHGYUWJOMUZUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N3O4S/c15-14(16)10-5-4-6-11(9-10)19(17,18)12-13-7-2-1-3-8-13/h1-9,12H/q+1.
What are the key properties of 3-nitro-N-pyridin-1-ium-1-ylbenzenesulfonamide?
3-nitro-N-pyridin-1-ium-1-ylbenzenesulfonamide has a molecular weight of 280.29 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-pyridin-1-ium-1-ylbenzenesulfonamide is sourced from PubChem (CID 135121721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).