N-(2-methoxyethyl)-3-nitro-4-(propylamino)benzenesulfonamide

C12H19N3O5S — CID 62148284

IUPACN-(2-methoxyethyl)-3-nitro-4-(propylamino)benzenesulfonamide
SMILESCCCNc1ccc(S(=O)(=O)NCCOC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O5S/c1-3-6-13-11-5-4-10(9-12(11)15(16)17)21(18,19)14-7-8-20-2/h4-5,9,13-14H,3,6-8H2,1-2H3
InChIKeyOJNLMHHSQTVYAU-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.34
Rot. Bonds9

About N-(2-methoxyethyl)-3-nitro-4-(propylamino)benzenesulfonamide

N-(2-methoxyethyl)-3-nitro-4-(propylamino)benzenesulfonamide (PubChem CID 62148284) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-nitro-4-(propylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-nitro-4-(propylamino)benzenesulfonamide
PubChem CID62148284
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC NameN-(2-methoxyethyl)-3-nitro-4-(propylamino)benzenesulfonamide
SMILESCCCNc1ccc(S(=O)(=O)NCCOC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O5S/c1-3-6-13-11-5-4-10(9-12(11)15(16)17)21(18,19)14-7-8-20-2/h4-5,9,13-14H,3,6-8H2,1-2H3
InChIKeyOJNLMHHSQTVYAU-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-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 5189780
4-(2-methoxyethylamino)-3-nitro-N-phenylbenzenesulfonamide
CID 9186192
N-(2-methoxyethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 7574341
N-butyl-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142157
4-hydroxy-N-[2-(2-methoxyethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 83036735
N-diazo-3-nitro-4-(propylamino)benzenesulfonamide
CID 121297863
N-(2-methylpropyl)-4-nitro-3-(propylamino)benzenesulfonamide
CID 82845990
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
4-(ethylamino)-N-(2-methoxypropyl)-3-nitrobenzenesulfonamide
CID 102700446
4-hydroxy-N-(4-methoxybutyl)-3-nitrobenzenesulfonamide
CID 61073218
2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline
CID 635447

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3-nitro-4-(propylamino)benzenesulfonamide?
The IUPAC name of N-(2-methoxyethyl)-3-nitro-4-(propylamino)benzenesulfonamide (CID 62148284) is N-(2-methoxyethyl)-3-nitro-4-(propylamino)benzenesulfonamide.
What is the SMILES notation for N-(2-methoxyethyl)-3-nitro-4-(propylamino)benzenesulfonamide?
The canonical SMILES for N-(2-methoxyethyl)-3-nitro-4-(propylamino)benzenesulfonamide is CCCNc1ccc(S(=O)(=O)NCCOC)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-methoxyethyl)-3-nitro-4-(propylamino)benzenesulfonamide?
The InChIKey is OJNLMHHSQTVYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-3-6-13-11-5-4-10(9-12(11)15(16)17)21(18,19)14-7-8-20-2/h4-5,9,13-14H,3,6-8H2,1-2H3.
What are the key properties of N-(2-methoxyethyl)-3-nitro-4-(propylamino)benzenesulfonamide?
N-(2-methoxyethyl)-3-nitro-4-(propylamino)benzenesulfonamide 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-(2-methoxyethyl)-3-nitro-4-(propylamino)benzenesulfonamide is sourced from PubChem (CID 62148284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).