5-nitro-2-(octylamino)benzenesulfonamide

C14H23N3O4S — CID 155168039

IUPAC5-nitro-2-(octylamino)benzenesulfonamide
SMILESCCCCCCCCNc1ccc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C14H23N3O4S/c1-2-3-4-5-6-7-10-16-13-9-8-12(17(18)19)11-14(13)22(15,20)21/h8-9,11,16H,2-7,10H2,1H3,(H2,15,20,21)
InChIKeyPQRKPEAHYXQBOT-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.01
Rot. Bonds10

About 5-nitro-2-(octylamino)benzenesulfonamide

5-nitro-2-(octylamino)benzenesulfonamide (PubChem CID 155168039) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is 5-nitro-2-(octylamino)benzenesulfonamide.

Molecular Properties

Compound Name5-nitro-2-(octylamino)benzenesulfonamide
PubChem CID155168039
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Name5-nitro-2-(octylamino)benzenesulfonamide
SMILESCCCCCCCCNc1ccc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C14H23N3O4S/c1-2-3-4-5-6-7-10-16-13-9-8-12(17(18)19)11-14(13)22(15,20)21/h8-9,11,16H,2-7,10H2,1H3,(H2,15,20,21)
InChIKeyPQRKPEAHYXQBOT-UHFFFAOYSA-N
XLogP3.01
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-nitro-2-(octylamino)benzenesulfonamide?
The IUPAC name of 5-nitro-2-(octylamino)benzenesulfonamide (CID 155168039) is 5-nitro-2-(octylamino)benzenesulfonamide.
What is the SMILES notation for 5-nitro-2-(octylamino)benzenesulfonamide?
The canonical SMILES for 5-nitro-2-(octylamino)benzenesulfonamide is CCCCCCCCNc1ccc([N+](=O)[O-])cc1S(N)(=O)=O.
What is the InChIKey of 5-nitro-2-(octylamino)benzenesulfonamide?
The InChIKey is PQRKPEAHYXQBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-2-3-4-5-6-7-10-16-13-9-8-12(17(18)19)11-14(13)22(15,20)21/h8-9,11,16H,2-7,10H2,1H3,(H2,15,20,21).
What are the key properties of 5-nitro-2-(octylamino)benzenesulfonamide?
5-nitro-2-(octylamino)benzenesulfonamide has a molecular weight of 329.42 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(octylamino)benzenesulfonamide is sourced from PubChem (CID 155168039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).