N-butan-2-yl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide

C12H19N3O4S — CID 82854127

IUPACN-butan-2-yl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
SMILESCCC(C)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])c(NC)c1
InChIInChI=1S/C12H19N3O4S/c1-5-9(2)14(4)20(18,19)10-6-7-12(15(16)17)11(8-10)13-3/h6-9,13H,5H2,1-4H3
InChIKeyHKRNVASWHRYDPB-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.06
Rot. Bonds6

About N-butan-2-yl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide

N-butan-2-yl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide (PubChem CID 82854127) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-butan-2-yl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-butan-2-yl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
PubChem CID82854127
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC NameN-butan-2-yl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
SMILESCCC(C)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])c(NC)c1
InChIInChI=1S/C12H19N3O4S/c1-5-9(2)14(4)20(18,19)10-6-7-12(15(16)17)11(8-10)13-3/h6-9,13H,5H2,1-4H3
InChIKeyHKRNVASWHRYDPB-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

3-hydrazinyl-N-methyl-4-nitro-N-pentan-2-ylbenzenesulfonamide
CID 82847669
N-(1-cyanopropan-2-yl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 63228502
N-(2-hydroxyethyl)-3-(methylamino)-4-nitro-N-propan-2-ylbenzenesulfonamide
CID 82846046
N-cyclopropyl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854203
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82847270
N-ethyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854112
4-(ethylamino)-N-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 62149032
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
N-butan-2-yl-N-methyl-2-(methylamino)-5-methylsulfonylbenzenesulfonamide
CID 62143236
3-amino-N-methyl-4-nitro-N-pentan-2-ylbenzenesulfonamide
CID 82846246
N,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide
CID 82854182
N-(1-hydroxypropan-2-yl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 104554212

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide?
The IUPAC name of N-butan-2-yl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide (CID 82854127) is N-butan-2-yl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-butan-2-yl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-butan-2-yl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide is CCC(C)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])c(NC)c1.
What is the InChIKey of N-butan-2-yl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide?
The InChIKey is HKRNVASWHRYDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-5-9(2)14(4)20(18,19)10-6-7-12(15(16)17)11(8-10)13-3/h6-9,13H,5H2,1-4H3.
What are the key properties of N-butan-2-yl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide?
N-butan-2-yl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide 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 N-butan-2-yl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 82854127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).