2-(hexylamino)-N-methyl-5-nitrobenzenesulfonamide

C13H21N3O4S — CID 155167971

IUPAC2-(hexylamino)-N-methyl-5-nitrobenzenesulfonamide
SMILESCCCCCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC
InChIInChI=1S/C13H21N3O4S/c1-3-4-5-6-9-15-12-8-7-11(16(17)18)10-13(12)21(19,20)14-2/h7-8,10,14-15H,3-6,9H2,1-2H3
InChIKeyKUOZMPJUWRTJKD-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.50
Rot. Bonds9

About 2-(hexylamino)-N-methyl-5-nitrobenzenesulfonamide

2-(hexylamino)-N-methyl-5-nitrobenzenesulfonamide (PubChem CID 155167971) has the molecular formula C13H21N3O4S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-(hexylamino)-N-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-(hexylamino)-N-methyl-5-nitrobenzenesulfonamide
PubChem CID155167971
Molecular FormulaC13H21N3O4S
Molecular Weight315.39 g/mol
Exact Mass315.13
IUPAC Name2-(hexylamino)-N-methyl-5-nitrobenzenesulfonamide
SMILESCCCCCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC
InChIInChI=1S/C13H21N3O4S/c1-3-4-5-6-9-15-12-8-7-11(16(17)18)10-13(12)21(19,20)14-2/h7-8,10,14-15H,3-6,9H2,1-2H3
InChIKeyKUOZMPJUWRTJKD-UHFFFAOYSA-N
XLogP2.50
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.50
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)-N-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 2-(hexylamino)-N-methyl-5-nitrobenzenesulfonamide (CID 155167971) is 2-(hexylamino)-N-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-(hexylamino)-N-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-(hexylamino)-N-methyl-5-nitrobenzenesulfonamide is CCCCCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC.
What is the InChIKey of 2-(hexylamino)-N-methyl-5-nitrobenzenesulfonamide?
The InChIKey is KUOZMPJUWRTJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-3-4-5-6-9-15-12-8-7-11(16(17)18)10-13(12)21(19,20)14-2/h7-8,10,14-15H,3-6,9H2,1-2H3.
What are the key properties of 2-(hexylamino)-N-methyl-5-nitrobenzenesulfonamide?
2-(hexylamino)-N-methyl-5-nitrobenzenesulfonamide has a molecular weight of 315.39 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexylamino)-N-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 155167971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).