4-(ethylamino)-N-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide

C12H19N3O4S — CID 62149032

IUPAC4-(ethylamino)-N-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCCNc1ccc(S(=O)(=O)N(C)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-5-13-11-7-6-10(8-12(11)15(16)17)20(18,19)14(4)9(2)3/h6-9,13H,5H2,1-4H3
InChIKeyHBDMTDTXXLUKIS-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.06
Rot. Bonds6

About 4-(ethylamino)-N-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide

4-(ethylamino)-N-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide (PubChem CID 62149032) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-(ethylamino)-N-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(ethylamino)-N-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
PubChem CID62149032
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name4-(ethylamino)-N-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCCNc1ccc(S(=O)(=O)N(C)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-5-13-11-7-6-10(8-12(11)15(16)17)20(18,19)14(4)9(2)3/h6-9,13H,5H2,1-4H3
InChIKeyHBDMTDTXXLUKIS-UHFFFAOYSA-N
XLogP2.06
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-ethyl-4-(ethylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 62144793
4-(ethylamino)-N-(2-hydroxypropyl)-N-methyl-3-nitrobenzenesulfonamide
CID 62337410
2-(ethylamino)-N-methyl-4-nitro-N-propan-2-ylbenzenesulfonamide
CID 62150954
N-cyclopropyl-N-ethyl-4-(ethylamino)-3-nitrobenzenesulfonamide
CID 62143250
N-(1-cyanopropan-2-yl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 63228502
4-(ethylamino)-N-(2-methoxypropyl)-3-nitrobenzenesulfonamide
CID 102700446
N,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide
CID 82854182
4-(2-aminoethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 43162671
N-butan-2-yl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854127
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide
CID 9281040
4-hydrazinyl-N-methyl-N-(2-methylbutyl)-3-nitrobenzenesulfonamide
CID 43296192

Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-N-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-(ethylamino)-N-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide (CID 62149032) is 4-(ethylamino)-N-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-(ethylamino)-N-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-(ethylamino)-N-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide is CCNc1ccc(S(=O)(=O)N(C)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 4-(ethylamino)-N-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is HBDMTDTXXLUKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-5-13-11-7-6-10(8-12(11)15(16)17)20(18,19)14(4)9(2)3/h6-9,13H,5H2,1-4H3.
What are the key properties of 4-(ethylamino)-N-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide?
4-(ethylamino)-N-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-N-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 62149032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).