4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide

C13H20N2O4S — CID 2836740

IUPAC4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O4S/c1-4-8-14(9-5-2)20(18,19)12-7-6-11(3)13(10-12)15(16)17/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyAZKKMUYAVLJOJG-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.71
Rot. Bonds7

About 4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide

4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide (PubChem CID 2836740) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide
PubChem CID2836740
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O4S/c1-4-8-14(9-5-2)20(18,19)12-7-6-11(3)13(10-12)15(16)17/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyAZKKMUYAVLJOJG-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'}

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Related Compounds

3-[ethyl-(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008891
4-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-propylbenzenesulfonamide
CID 115421907
N-cyclopropyl-N-ethyl-4-methyl-3-nitrobenzenesulfonamide
CID 24679119
ethyl 2-[4-(dipropylsulfamoyl)-2-nitrophenyl]sulfanylacetate
CID 46371372
N-ethyl-4-methyl-3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 6736317
N-(2-aminoethyl)-3,4-dimethyl-N-propylbenzenesulfonamide
CID 55150398
N,N-diethyl-3,4-dimethyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 24580934
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-4-methyl-3-nitrobenzenesulfonamide
CID 9301949
ethyl 2-[(4-methyl-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]acetate
CID 47029549
N,4-dimethyl-3-nitro-N-phenylbenzenesulfonamide
CID 3323652
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
4-amino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
CID 61447205

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide?
The IUPAC name of 4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide (CID 2836740) is 4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide.
What is the SMILES notation for 4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide?
The canonical SMILES for 4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide is CCCN(CCC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide?
The InChIKey is AZKKMUYAVLJOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-4-8-14(9-5-2)20(18,19)12-7-6-11(3)13(10-12)15(16)17/h6-7,10H,4-5,8-9H2,1-3H3.
What are the key properties of 4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide?
4-methyl-3-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 4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide is sourced from PubChem (CID 2836740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).