2-methyl-5-nitro-N,N-dipropylbenzenesulfonamide

C13H20N2O4S — CID 2898714

IUPAC2-methyl-5-nitro-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C13H20N2O4S/c1-4-8-14(9-5-2)20(18,19)13-10-12(15(16)17)7-6-11(13)3/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyNPHOSLYVTWVVHY-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.71
Rot. Bonds7

About 2-methyl-5-nitro-N,N-dipropylbenzenesulfonamide

2-methyl-5-nitro-N,N-dipropylbenzenesulfonamide (PubChem CID 2898714) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-methyl-5-nitro-N,N-dipropylbenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-nitro-N,N-dipropylbenzenesulfonamide
PubChem CID2898714
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name2-methyl-5-nitro-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C13H20N2O4S/c1-4-8-14(9-5-2)20(18,19)13-10-12(15(16)17)7-6-11(13)3/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyNPHOSLYVTWVVHY-UHFFFAOYSA-N
XLogP2.71
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methyl-5-nitro-N,N-dipropylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-N,N-dipropylbenzenesulfonamide?
The IUPAC name of 2-methyl-5-nitro-N,N-dipropylbenzenesulfonamide (CID 2898714) is 2-methyl-5-nitro-N,N-dipropylbenzenesulfonamide.
What is the SMILES notation for 2-methyl-5-nitro-N,N-dipropylbenzenesulfonamide?
The canonical SMILES for 2-methyl-5-nitro-N,N-dipropylbenzenesulfonamide is CCCN(CCC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 2-methyl-5-nitro-N,N-dipropylbenzenesulfonamide?
The InChIKey is NPHOSLYVTWVVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-4-8-14(9-5-2)20(18,19)13-10-12(15(16)17)7-6-11(13)3/h6-7,10H,4-5,8-9H2,1-3H3.
What are the key properties of 2-methyl-5-nitro-N,N-dipropylbenzenesulfonamide?
2-methyl-5-nitro-N,N-dipropylbenzenesulfonamide has a molecular weight of 300.38 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-N,N-dipropylbenzenesulfonamide is sourced from PubChem (CID 2898714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).