N-(1-cyclopropylethyl)-N-methyl-4-nitrobenzenesulfonamide

C12H16N2O4S — CID 47149207

IUPACN-(1-cyclopropylethyl)-N-methyl-4-nitrobenzenesulfonamide
SMILESCC(C1CC1)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O4S/c1-9(10-3-4-10)13(2)19(17,18)12-7-5-11(6-8-12)14(15)16/h5-10H,3-4H2,1-2H3
InChIKeyNZSQJVWSHMDCIB-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.01
Rot. Bonds5

About N-(1-cyclopropylethyl)-N-methyl-4-nitrobenzenesulfonamide

N-(1-cyclopropylethyl)-N-methyl-4-nitrobenzenesulfonamide (PubChem CID 47149207) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is N-(1-cyclopropylethyl)-N-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyclopropylethyl)-N-methyl-4-nitrobenzenesulfonamide
PubChem CID47149207
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC NameN-(1-cyclopropylethyl)-N-methyl-4-nitrobenzenesulfonamide
SMILESCC(C1CC1)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O4S/c1-9(10-3-4-10)13(2)19(17,18)12-7-5-11(6-8-12)14(15)16/h5-10H,3-4H2,1-2H3
InChIKeyNZSQJVWSHMDCIB-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
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

4-[1-cyclopropylethyl(methyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791377
4-tert-butyl-N-(1-cyclopropylethyl)-N-methylbenzenesulfonamide
CID 134018131
N-(1-cyclopropylethyl)-2-hydrazinyl-N-methyl-5-nitrobenzenesulfonamide
CID 43569509
N-[(1S)-1-cyclopropylethyl]-N-methyl-5-nitrothiophene-2-sulfonamide
CID 97086044
4-bromo-N-(1-cyclopropylethyl)-N,3-dimethylbenzenesulfonamide
CID 54920579
N-(1-cyclopropylethyl)-N-methyl-4-(propylamino)benzenesulfonamide
CID 62145589
(3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid
CID 16731907
N-cyclopropyl-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
CID 52568483
N-bromo-N-methyl-4-nitrobenzenesulfonamide
CID 134996291
methyl (3R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]pentanoate
CID 16732054
N-[(2S)-4-diazo-3-oxobutan-2-yl]-N-methyl-4-nitrobenzenesulfonamide
CID 92508867
N-(1-cyclopropylethyl)-N-methyl-2-oxochromene-6-sulfonamide
CID 24677974

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylethyl)-N-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-(1-cyclopropylethyl)-N-methyl-4-nitrobenzenesulfonamide (CID 47149207) is N-(1-cyclopropylethyl)-N-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-cyclopropylethyl)-N-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-cyclopropylethyl)-N-methyl-4-nitrobenzenesulfonamide is CC(C1CC1)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(1-cyclopropylethyl)-N-methyl-4-nitrobenzenesulfonamide?
The InChIKey is NZSQJVWSHMDCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-9(10-3-4-10)13(2)19(17,18)12-7-5-11(6-8-12)14(15)16/h5-10H,3-4H2,1-2H3.
What are the key properties of N-(1-cyclopropylethyl)-N-methyl-4-nitrobenzenesulfonamide?
N-(1-cyclopropylethyl)-N-methyl-4-nitrobenzenesulfonamide has a molecular weight of 284.34 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylethyl)-N-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 47149207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).