4-(3-aminobutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide

C11H17N3O4S — CID 63197939

IUPAC4-(3-aminobutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(C(C)C(C)N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O4S/c1-7(8(2)12)10-5-4-9(19(17,18)13-3)6-11(10)14(15)16/h4-8,13H,12H2,1-3H3
InChIKeyMJJCSJLWMFMLHS-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.95
Rot. Bonds5

About 4-(3-aminobutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide

4-(3-aminobutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 63197939) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-(3-aminobutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminobutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
PubChem CID63197939
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name4-(3-aminobutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(C(C)C(C)N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O4S/c1-7(8(2)12)10-5-4-9(19(17,18)13-3)6-11(10)14(15)16/h4-8,13H,12H2,1-3H3
InChIKeyMJJCSJLWMFMLHS-UHFFFAOYSA-N
XLogP0.95
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.95
H-Bond Donors ≤ 52
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

4-(3-hydroxybutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 63205723
3-(4-iodo-2-nitrophenyl)butan-2-amine
CID 66080762
4-(2-aminobutyl)-N-methyl-3-nitrobenzenesulfonamide
CID 63197153
4-(3-chlorobutan-2-yl)-3-nitrobenzenesulfonamide
CID 63203202
3-nitro-4-propan-2-ylbenzenesulfonate
CID 58734670
4-butan-2-yloxy-N-methyl-3-nitrobenzenesulfonamide
CID 70649088
2-[4-(methylsulfamoyl)-2-nitrophenyl]sulfanylpropanoic acid
CID 43386228
(2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid
CID 120964478
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490
N-methyl-4-[(3-methyl-3-phenylbutan-2-yl)amino]-3-nitrobenzenesulfonamide
CID 133349973
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
N-hydroxy-3-nitro-4-pentan-3-ylbenzenesulfonamide
CID 126536411

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminobutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(3-aminobutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide (CID 63197939) is 4-(3-aminobutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(3-aminobutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(3-aminobutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(C(C)C(C)N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-aminobutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is MJJCSJLWMFMLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-7(8(2)12)10-5-4-9(19(17,18)13-3)6-11(10)14(15)16/h4-8,13H,12H2,1-3H3.
What are the key properties of 4-(3-aminobutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide?
4-(3-aminobutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 287.34 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminobutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 63197939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).