4-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide

C13H21N3O4S — CID 62152233

IUPAC4-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)CN(C(C)C)S(=O)(=O)c1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O4S/c1-9(2)8-15(10(3)4)21(19,20)13-6-5-11(14)7-12(13)16(17)18/h5-7,9-10H,8,14H2,1-4H3
InChIKeyOREIHTUKXNVCJQ-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.23
Rot. Bonds6

About 4-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide

4-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide (PubChem CID 62152233) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 4-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide
PubChem CID62152233
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name4-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)CN(C(C)C)S(=O)(=O)c1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O4S/c1-9(2)8-15(10(3)4)21(19,20)13-6-5-11(14)7-12(13)16(17)18/h5-7,9-10H,8,14H2,1-4H3
InChIKeyOREIHTUKXNVCJQ-UHFFFAOYSA-N
XLogP2.23
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.23
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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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide (CID 62152233) is 4-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide is CC(C)CN(C(C)C)S(=O)(=O)c1ccc(N)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is OREIHTUKXNVCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-9(2)8-15(10(3)4)21(19,20)13-6-5-11(14)7-12(13)16(17)18/h5-7,9-10H,8,14H2,1-4H3.
What are the key properties of 4-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide?
4-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 315.40 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 62152233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).