N-butyl-4-(ethylamino)-2-nitrobenzenesulfonamide

C12H19N3O4S — CID 62148528

IUPACN-butyl-4-(ethylamino)-2-nitrobenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(NCC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-3-5-8-14-20(18,19)12-7-6-10(13-4-2)9-11(12)15(16)17/h6-7,9,13-14H,3-5,8H2,1-2H3
InChIKeyAZCIXJRVEPYVLU-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.11
Rot. Bonds8

About N-butyl-4-(ethylamino)-2-nitrobenzenesulfonamide

N-butyl-4-(ethylamino)-2-nitrobenzenesulfonamide (PubChem CID 62148528) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-butyl-4-(ethylamino)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-4-(ethylamino)-2-nitrobenzenesulfonamide
PubChem CID62148528
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC NameN-butyl-4-(ethylamino)-2-nitrobenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(NCC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-3-5-8-14-20(18,19)12-7-6-10(13-4-2)9-11(12)15(16)17/h6-7,9,13-14H,3-5,8H2,1-2H3
InChIKeyAZCIXJRVEPYVLU-UHFFFAOYSA-N
XLogP2.11
TPSA101.34 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 ≤ 52.11
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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Related Compounds

4-(ethylamino)-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide
CID 62145300
4-(methylamino)-2-nitro-N-propylbenzenesulfonamide
CID 62148432
N-ethyl-5-(ethylamino)-2-nitrobenzenesulfonamide
CID 62150565
5-(methylamino)-2-nitro-N-pentylbenzenesulfonamide
CID 62162640
4-hydrazinyl-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 63004068
N-butyl-2-(ethylamino)-5-nitrobenzenesulfonamide
CID 62148698
N-ethyl-4-(ethylamino)-N-methyl-2-nitrobenzenesulfonamide
CID 62143928
5-(ethylamino)-N-(2-methylpropyl)-2-nitrobenzenesulfonamide
CID 62150204
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
N-tert-butyl-5-(ethylamino)-2-nitrobenzenesulfonamide
CID 62149483
N-butyl-4-ethyl-3-nitroaniline
CID 43733217
4-(ethylamino)-2-nitro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 62162452

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(ethylamino)-2-nitrobenzenesulfonamide?
The IUPAC name of N-butyl-4-(ethylamino)-2-nitrobenzenesulfonamide (CID 62148528) is N-butyl-4-(ethylamino)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-butyl-4-(ethylamino)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-butyl-4-(ethylamino)-2-nitrobenzenesulfonamide is CCCCNS(=O)(=O)c1ccc(NCC)cc1[N+](=O)[O-].
What is the InChIKey of N-butyl-4-(ethylamino)-2-nitrobenzenesulfonamide?
The InChIKey is AZCIXJRVEPYVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-3-5-8-14-20(18,19)12-7-6-10(13-4-2)9-11(12)15(16)17/h6-7,9,13-14H,3-5,8H2,1-2H3.
What are the key properties of N-butyl-4-(ethylamino)-2-nitrobenzenesulfonamide?
N-butyl-4-(ethylamino)-2-nitrobenzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(ethylamino)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 62148528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).