N-cyclopropyl-N-ethyl-4-methyl-3-nitrobenzenesulfonamide

C12H16N2O4S — CID 24679119

IUPACN-cyclopropyl-N-ethyl-4-methyl-3-nitrobenzenesulfonamide
SMILESCCN(C1CC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4S/c1-3-13(10-5-6-10)19(17,18)11-7-4-9(2)12(8-11)14(15)16/h4,7-8,10H,3,5-6H2,1-2H3
InChIKeyYXZAXZXRXZFOCS-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.08
Rot. Bonds5

About N-cyclopropyl-N-ethyl-4-methyl-3-nitrobenzenesulfonamide

N-cyclopropyl-N-ethyl-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 24679119) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is N-cyclopropyl-N-ethyl-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-N-ethyl-4-methyl-3-nitrobenzenesulfonamide
PubChem CID24679119
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC NameN-cyclopropyl-N-ethyl-4-methyl-3-nitrobenzenesulfonamide
SMILESCCN(C1CC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4S/c1-3-13(10-5-6-10)19(17,18)11-7-4-9(2)12(8-11)14(15)16/h4,7-8,10H,3,5-6H2,1-2H3
InChIKeyYXZAXZXRXZFOCS-UHFFFAOYSA-N
XLogP2.08
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.08
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

N-cyclopropyl-N-ethyl-4-methoxy-3-nitrobenzenesulfonamide
CID 24679110
N-(2-cyanoethyl)-N-cyclopropyl-4-methyl-3-nitrobenzenesulfonamide
CID 60580061
N-cyclopropyl-N-ethyl-4-(ethylamino)-3-nitrobenzenesulfonamide
CID 62143250
N-cyclopropyl-N-ethyl-3-hydrazinyl-4-nitrobenzenesulfonamide
CID 82854442
N-cyclohexyl-N-ethyl-4-nitrobenzenesulfonamide
CID 3319709
4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide
CID 2836740
N-(azetidin-3-yl)-N-ethyl-4-hydroxy-3-nitrobenzenesulfonamide
CID 66184709
N-(azetidin-3-yl)-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide
CID 66184704
N-cyclopropyl-N-ethyl-5-(ethylamino)-2-nitrobenzenesulfonamide
CID 62143932
N-(4-aminocyclohexyl)-4-bromo-N-ethyl-3-methylbenzenesulfonamide
CID 79114135
3-[ethyl-(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008891
N-cyclopropyl-N-(2-hydroxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62151398

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-ethyl-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-cyclopropyl-N-ethyl-4-methyl-3-nitrobenzenesulfonamide (CID 24679119) is N-cyclopropyl-N-ethyl-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-N-ethyl-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-cyclopropyl-N-ethyl-4-methyl-3-nitrobenzenesulfonamide is CCN(C1CC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-cyclopropyl-N-ethyl-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is YXZAXZXRXZFOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-3-13(10-5-6-10)19(17,18)11-7-4-9(2)12(8-11)14(15)16/h4,7-8,10H,3,5-6H2,1-2H3.
What are the key properties of N-cyclopropyl-N-ethyl-4-methyl-3-nitrobenzenesulfonamide?
N-cyclopropyl-N-ethyl-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 284.34 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-ethyl-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 24679119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).