N-(4-methoxybutyl)-2-(methylamino)-5-nitrobenzenesulfonamide

C12H19N3O5S — CID 62158578

IUPACN-(4-methoxybutyl)-2-(methylamino)-5-nitrobenzenesulfonamide
SMILESCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCCCOC
InChIInChI=1S/C12H19N3O5S/c1-13-11-6-5-10(15(16)17)9-12(11)21(18,19)14-7-3-4-8-20-2/h5-6,9,13-14H,3-4,7-8H2,1-2H3
InChIKeyAPUNQLJYMAOZBP-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.34
Rot. Bonds9

About N-(4-methoxybutyl)-2-(methylamino)-5-nitrobenzenesulfonamide

N-(4-methoxybutyl)-2-(methylamino)-5-nitrobenzenesulfonamide (PubChem CID 62158578) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is N-(4-methoxybutyl)-2-(methylamino)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-methoxybutyl)-2-(methylamino)-5-nitrobenzenesulfonamide
PubChem CID62158578
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC NameN-(4-methoxybutyl)-2-(methylamino)-5-nitrobenzenesulfonamide
SMILESCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCCCOC
InChIInChI=1S/C12H19N3O5S/c1-13-11-6-5-10(15(16)17)9-12(11)21(18,19)14-7-3-4-8-20-2/h5-6,9,13-14H,3-4,7-8H2,1-2H3
InChIKeyAPUNQLJYMAOZBP-UHFFFAOYSA-N
XLogP1.34
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

N-(4-methoxybutyl)-2-(methylamino)-4-nitrobenzenesulfonamide
CID 62158579
2-chloro-N-(4-methoxybutyl)-5-nitrobenzenesulfonamide
CID 61073515
2-(methylamino)-5-nitro-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 63227659
N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62150039
N-butyl-2-(ethylamino)-5-nitrobenzenesulfonamide
CID 62148698
N-(4-methoxybutyl)-2-methyl-5-nitroaniline
CID 55091211
2-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide
CID 63962710
N-[2-(dimethylamino)propyl]-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62158813
2-amino-3-bromo-N-(3-methoxypropyl)-5-nitrobenzenesulfonamide
CID 54201311
2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide
CID 115325250
N-(3-methoxypropyl)-2-(methylamino)-5-nitrobenzamide
CID 35513765
N-(2,2-dimethylcyclopropyl)-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62157307

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxybutyl)-2-(methylamino)-5-nitrobenzenesulfonamide?
The IUPAC name of N-(4-methoxybutyl)-2-(methylamino)-5-nitrobenzenesulfonamide (CID 62158578) is N-(4-methoxybutyl)-2-(methylamino)-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-methoxybutyl)-2-(methylamino)-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-methoxybutyl)-2-(methylamino)-5-nitrobenzenesulfonamide is CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCCCOC.
What is the InChIKey of N-(4-methoxybutyl)-2-(methylamino)-5-nitrobenzenesulfonamide?
The InChIKey is APUNQLJYMAOZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-13-11-6-5-10(15(16)17)9-12(11)21(18,19)14-7-3-4-8-20-2/h5-6,9,13-14H,3-4,7-8H2,1-2H3.
What are the key properties of N-(4-methoxybutyl)-2-(methylamino)-5-nitrobenzenesulfonamide?
N-(4-methoxybutyl)-2-(methylamino)-5-nitrobenzenesulfonamide has a molecular weight of 317.37 g/mol, XLogP of 1.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxybutyl)-2-(methylamino)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 62158578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).