3-amino-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide

C12H19N3O4S — CID 82847707

IUPAC3-amino-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide
SMILESCC(C)CC(C)NS(=O)(=O)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H19N3O4S/c1-8(2)6-9(3)14-20(18,19)10-4-5-12(15(16)17)11(13)7-10/h4-5,7-9,14H,6,13H2,1-3H3
InChIKeyYXHBUEBLNXMLTI-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.89
Rot. Bonds6

About 3-amino-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide

3-amino-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide (PubChem CID 82847707) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-amino-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide
PubChem CID82847707
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name3-amino-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide
SMILESCC(C)CC(C)NS(=O)(=O)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H19N3O4S/c1-8(2)6-9(3)14-20(18,19)10-4-5-12(15(16)17)11(13)7-10/h4-5,7-9,14H,6,13H2,1-3H3
InChIKeyYXHBUEBLNXMLTI-UHFFFAOYSA-N
XLogP1.89
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.89
H-Bond Donors ≤ 52
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-methoxy-3-methylbutan-2-yl)-4-nitrobenzenesulfonamide
CID 82847437
2-[(3-amino-4-nitrophenyl)sulfonylamino]-N-ethylpropanamide
CID 82846047
3-amino-4-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283475
4-amino-3-methoxy-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 81437934
3-amino-4-nitro-N-propylbenzenesulfonamide
CID 82854999
3-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzenesulfonamide
CID 82845821
4-N-(4-methylpentan-2-yl)benzene-1,4-disulfonamide
CID 43372522
N-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
CID 104873342
N-butan-2-yl-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142187
2-amino-6-fluoro-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide
CID 62146404
3-amino-4,5-dimethyl-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 43372033
3-(aminomethyl)-4-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 55172499

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide (CID 82847707) is 3-amino-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide is CC(C)CC(C)NS(=O)(=O)c1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 3-amino-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide?
The InChIKey is YXHBUEBLNXMLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-8(2)6-9(3)14-20(18,19)10-4-5-12(15(16)17)11(13)7-10/h4-5,7-9,14H,6,13H2,1-3H3.
What are the key properties of 3-amino-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide?
3-amino-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 82847707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).