N-cyclopropyl-N-ethyl-4-methoxy-3-nitrobenzenesulfonamide

C12H16N2O5S — CID 24679110

IUPACN-cyclopropyl-N-ethyl-4-methoxy-3-nitrobenzenesulfonamide
SMILESCCN(C1CC1)S(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5S/c1-3-13(9-4-5-9)20(17,18)10-6-7-12(19-2)11(8-10)14(15)16/h6-9H,3-5H2,1-2H3
InChIKeyVDZPHXSQIDJOAD-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.78
Rot. Bonds6

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

N-cyclopropyl-N-ethyl-4-methoxy-3-nitrobenzenesulfonamide (PubChem CID 24679110) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is N-cyclopropyl-N-ethyl-4-methoxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-N-ethyl-4-methoxy-3-nitrobenzenesulfonamide
PubChem CID24679110
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC NameN-cyclopropyl-N-ethyl-4-methoxy-3-nitrobenzenesulfonamide
SMILESCCN(C1CC1)S(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5S/c1-3-13(9-4-5-9)20(17,18)10-6-7-12(19-2)11(8-10)14(15)16/h6-9H,3-5H2,1-2H3
InChIKeyVDZPHXSQIDJOAD-UHFFFAOYSA-N
XLogP1.78
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-3-nitrobenzenesulfonamide
CID 24679119
4-methoxy-3-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 119994139
N-cyclopropyl-4-methoxy-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide
CID 24511102
3-amino-N-cyclopropyl-N-ethyl-4-methoxybenzenesulfonamide
CID 43263870
N-cyclopropyl-N-ethyl-4-(ethylamino)-3-nitrobenzenesulfonamide
CID 62143250
N-cyclopropyl-N-ethyl-3-hydrazinyl-4-nitrobenzenesulfonamide
CID 82854442
3-amino-N-cyclopentyl-N-ethyl-4-methoxybenzenesulfonamide
CID 43540778
4-methoxy-N-methyl-3-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide
CID 55542292
N-[4-(diethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 5031227
N-cyclohexyl-N-ethyl-4-nitrobenzenesulfonamide
CID 3319709
N-(2-chloroethyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 106441904
N-(azetidin-3-yl)-N-ethyl-4-hydroxy-3-nitrobenzenesulfonamide
CID 66184709

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-ethyl-4-methoxy-3-nitrobenzenesulfonamide?
The IUPAC name of N-cyclopropyl-N-ethyl-4-methoxy-3-nitrobenzenesulfonamide (CID 24679110) is N-cyclopropyl-N-ethyl-4-methoxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-N-ethyl-4-methoxy-3-nitrobenzenesulfonamide?
The canonical SMILES for N-cyclopropyl-N-ethyl-4-methoxy-3-nitrobenzenesulfonamide is CCN(C1CC1)S(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of N-cyclopropyl-N-ethyl-4-methoxy-3-nitrobenzenesulfonamide?
The InChIKey is VDZPHXSQIDJOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-3-13(9-4-5-9)20(17,18)10-6-7-12(19-2)11(8-10)14(15)16/h6-9H,3-5H2,1-2H3.
What are the key properties of N-cyclopropyl-N-ethyl-4-methoxy-3-nitrobenzenesulfonamide?
N-cyclopropyl-N-ethyl-4-methoxy-3-nitrobenzenesulfonamide has a molecular weight of 300.34 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-ethyl-4-methoxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 24679110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).