3-amino-4-nitro-N-propylbenzenesulfonamide

C9H13N3O4S — CID 82854999

IUPAC3-amino-4-nitro-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C9H13N3O4S/c1-2-5-11-17(15,16)7-3-4-9(12(13)14)8(10)6-7/h3-4,6,11H,2,5,10H2,1H3
InChIKeyAUBDDVTYIRCHDC-UHFFFAOYSA-N
MW259.29 g/mol
LogP0.87
Rot. Bonds5

About 3-amino-4-nitro-N-propylbenzenesulfonamide

3-amino-4-nitro-N-propylbenzenesulfonamide (PubChem CID 82854999) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-amino-4-nitro-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-nitro-N-propylbenzenesulfonamide
PubChem CID82854999
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name3-amino-4-nitro-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C9H13N3O4S/c1-2-5-11-17(15,16)7-3-4-9(12(13)14)8(10)6-7/h3-4,6,11H,2,5,10H2,1H3
InChIKeyAUBDDVTYIRCHDC-UHFFFAOYSA-N
XLogP0.87
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[2-[ethyl(methyl)amino]ethyl]-4-nitrobenzenesulfonamide
CID 82846355
3-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzenesulfonamide
CID 82845821
3-amino-4-nitro-N-(2-thiophen-3-ylethyl)benzenesulfonamide
CID 82847383
3-amino-4-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
CID 106407950
3-amino-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide
CID 82847707
N-(2-methylpropyl)-4-nitro-3-(propylamino)benzenesulfonamide
CID 82845990
3-amino-4-nitro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 82846881
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
4-amino-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 43244697
3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzenesulfonamide
CID 107642974
N-butyl-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142157
3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzenesulfonamide
CID 82847743

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-nitro-N-propylbenzenesulfonamide?
The IUPAC name of 3-amino-4-nitro-N-propylbenzenesulfonamide (CID 82854999) is 3-amino-4-nitro-N-propylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-nitro-N-propylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-nitro-N-propylbenzenesulfonamide is CCCNS(=O)(=O)c1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 3-amino-4-nitro-N-propylbenzenesulfonamide?
The InChIKey is AUBDDVTYIRCHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-2-5-11-17(15,16)7-3-4-9(12(13)14)8(10)6-7/h3-4,6,11H,2,5,10H2,1H3.
What are the key properties of 3-amino-4-nitro-N-propylbenzenesulfonamide?
3-amino-4-nitro-N-propylbenzenesulfonamide has a molecular weight of 259.29 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-nitro-N-propylbenzenesulfonamide is sourced from PubChem (CID 82854999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).