2-(hexylamino)-5-nitrobenzenesulfonamide

C12H19N3O4S — CID 44586645

IUPAC2-(hexylamino)-5-nitrobenzenesulfonamide
SMILESCCCCCCNc1ccc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C12H19N3O4S/c1-2-3-4-5-8-14-11-7-6-10(15(16)17)9-12(11)20(13,18)19/h6-7,9,14H,2-5,8H2,1H3,(H2,13,18,19)
InChIKeyYBTJWABPCCIAJO-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.23
Rot. Bonds8

About 2-(hexylamino)-5-nitrobenzenesulfonamide

2-(hexylamino)-5-nitrobenzenesulfonamide (PubChem CID 44586645) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-(hexylamino)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-(hexylamino)-5-nitrobenzenesulfonamide
PubChem CID44586645
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name2-(hexylamino)-5-nitrobenzenesulfonamide
SMILESCCCCCCNc1ccc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C12H19N3O4S/c1-2-3-4-5-8-14-11-7-6-10(15(16)17)9-12(11)20(13,18)19/h6-7,9,14H,2-5,8H2,1H3,(H2,13,18,19)
InChIKeyYBTJWABPCCIAJO-UHFFFAOYSA-N
XLogP2.23
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.23
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 2-(hexylamino)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-(hexylamino)-5-nitrobenzenesulfonamide (CID 44586645) is 2-(hexylamino)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-(hexylamino)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-(hexylamino)-5-nitrobenzenesulfonamide is CCCCCCNc1ccc([N+](=O)[O-])cc1S(N)(=O)=O.
What is the InChIKey of 2-(hexylamino)-5-nitrobenzenesulfonamide?
The InChIKey is YBTJWABPCCIAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-2-3-4-5-8-14-11-7-6-10(15(16)17)9-12(11)20(13,18)19/h6-7,9,14H,2-5,8H2,1H3,(H2,13,18,19).
What are the key properties of 2-(hexylamino)-5-nitrobenzenesulfonamide?
2-(hexylamino)-5-nitrobenzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexylamino)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 44586645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).