4-(ethylamino)-N-(2-hydroxypropyl)-N-methyl-3-nitrobenzenesulfonamide

C12H19N3O5S — CID 62337410

IUPAC4-(ethylamino)-N-(2-hydroxypropyl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCCNc1ccc(S(=O)(=O)N(C)CC(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O5S/c1-4-13-11-6-5-10(7-12(11)15(17)18)21(19,20)14(3)8-9(2)16/h5-7,9,13,16H,4,8H2,1-3H3
InChIKeyZLQAPTKBCMJDMK-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.03
Rot. Bonds7

About 4-(ethylamino)-N-(2-hydroxypropyl)-N-methyl-3-nitrobenzenesulfonamide

4-(ethylamino)-N-(2-hydroxypropyl)-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 62337410) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-(ethylamino)-N-(2-hydroxypropyl)-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(ethylamino)-N-(2-hydroxypropyl)-N-methyl-3-nitrobenzenesulfonamide
PubChem CID62337410
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Name4-(ethylamino)-N-(2-hydroxypropyl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCCNc1ccc(S(=O)(=O)N(C)CC(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O5S/c1-4-13-11-6-5-10(7-12(11)15(17)18)21(19,20)14(3)8-9(2)16/h5-7,9,13,16H,4,8H2,1-3H3
InChIKeyZLQAPTKBCMJDMK-UHFFFAOYSA-N
XLogP1.03
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 62149032
N-ethyl-4-(ethylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 62144793
N-(2-hydroxypropyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 62333715
4-hydrazinyl-N-methyl-N-(2-methylbutyl)-3-nitrobenzenesulfonamide
CID 43296192
N-cyclopropyl-N-ethyl-4-(ethylamino)-3-nitrobenzenesulfonamide
CID 62143250
4-(ethylamino)-N-(2-methoxypropyl)-3-nitrobenzenesulfonamide
CID 102700446
N,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide
CID 82854182
6-(ethylamino)-N-(2-hydroxypropyl)-N-methylpyridine-3-sulfonamide
CID 62337809
4-(2-aminoethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 43162671
N-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
CID 62144129
N-(2-hydroxypropyl)-N-methyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide
CID 80731238
4-hydroxy-N-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide
CID 61067946

Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-N-(2-hydroxypropyl)-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(ethylamino)-N-(2-hydroxypropyl)-N-methyl-3-nitrobenzenesulfonamide (CID 62337410) is 4-(ethylamino)-N-(2-hydroxypropyl)-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(ethylamino)-N-(2-hydroxypropyl)-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(ethylamino)-N-(2-hydroxypropyl)-N-methyl-3-nitrobenzenesulfonamide is CCNc1ccc(S(=O)(=O)N(C)CC(C)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(ethylamino)-N-(2-hydroxypropyl)-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is ZLQAPTKBCMJDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-4-13-11-6-5-10(7-12(11)15(17)18)21(19,20)14(3)8-9(2)16/h5-7,9,13,16H,4,8H2,1-3H3.
What are the key properties of 4-(ethylamino)-N-(2-hydroxypropyl)-N-methyl-3-nitrobenzenesulfonamide?
4-(ethylamino)-N-(2-hydroxypropyl)-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 317.37 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-N-(2-hydroxypropyl)-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 62337410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).