3-amino-N-methyl-4-nitro-N-pentan-2-ylbenzenesulfonamide

C12H19N3O4S — CID 82846246

IUPAC3-amino-N-methyl-4-nitro-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H19N3O4S/c1-4-5-9(2)14(3)20(18,19)10-6-7-12(15(16)17)11(13)8-10/h6-9H,4-5,13H2,1-3H3
InChIKeyJSAYEACIVQQGNY-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.99
Rot. Bonds6

About 3-amino-N-methyl-4-nitro-N-pentan-2-ylbenzenesulfonamide

3-amino-N-methyl-4-nitro-N-pentan-2-ylbenzenesulfonamide (PubChem CID 82846246) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-amino-N-methyl-4-nitro-N-pentan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-methyl-4-nitro-N-pentan-2-ylbenzenesulfonamide
PubChem CID82846246
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name3-amino-N-methyl-4-nitro-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H19N3O4S/c1-4-5-9(2)14(3)20(18,19)10-6-7-12(15(16)17)11(13)8-10/h6-9H,4-5,13H2,1-3H3
InChIKeyJSAYEACIVQQGNY-UHFFFAOYSA-N
XLogP1.99
TPSA106.54 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 ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-amino-N-(1-methoxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide
CID 82845812
3-hydrazinyl-N-methyl-4-nitro-N-pentan-2-ylbenzenesulfonamide
CID 82847669
4-hydroxy-N-methyl-3-nitro-N-pentan-2-ylbenzenesulfonamide
CID 43430440
3-amino-N-butyl-N-ethyl-4-nitrobenzenesulfonamide
CID 82855298
N-(1-aminopropan-2-yl)-3-methoxy-N-methyl-4-nitrobenzenesulfonamide
CID 119982507
3-amino-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzenesulfonamide
CID 112664013
N-butan-2-yl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854127
3-amino-5-fluoro-N,4-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 116791526
3-amino-4-nitro-N-propylbenzenesulfonamide
CID 82854999
3-amino-4-ethyl-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 43257148
N-methyl-2-(methylamino)-4-nitro-N-pentan-2-ylbenzenesulfonamide
CID 62147014
3-amino-N-(cyclopentylmethyl)-N-methyl-4-nitrobenzenesulfonamide
CID 82846072

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-4-nitro-N-pentan-2-ylbenzenesulfonamide?
The IUPAC name of 3-amino-N-methyl-4-nitro-N-pentan-2-ylbenzenesulfonamide (CID 82846246) is 3-amino-N-methyl-4-nitro-N-pentan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-methyl-4-nitro-N-pentan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-methyl-4-nitro-N-pentan-2-ylbenzenesulfonamide is CCCC(C)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 3-amino-N-methyl-4-nitro-N-pentan-2-ylbenzenesulfonamide?
The InChIKey is JSAYEACIVQQGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-4-5-9(2)14(3)20(18,19)10-6-7-12(15(16)17)11(13)8-10/h6-9H,4-5,13H2,1-3H3.
What are the key properties of 3-amino-N-methyl-4-nitro-N-pentan-2-ylbenzenesulfonamide?
3-amino-N-methyl-4-nitro-N-pentan-2-ylbenzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methyl-4-nitro-N-pentan-2-ylbenzenesulfonamide is sourced from PubChem (CID 82846246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).