N-ethyl-4-nitro-N-pentan-3-ylbenzenesulfonamide

C13H20N2O4S — CID 142401985

IUPACN-ethyl-4-nitro-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(CC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O4S/c1-4-11(5-2)14(6-3)20(18,19)13-9-7-12(8-10-13)15(16)17/h7-11H,4-6H2,1-3H3
InChIKeyVCLNILOUVVKLPZ-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.79
Rot. Bonds7

About N-ethyl-4-nitro-N-pentan-3-ylbenzenesulfonamide

N-ethyl-4-nitro-N-pentan-3-ylbenzenesulfonamide (PubChem CID 142401985) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-ethyl-4-nitro-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-4-nitro-N-pentan-3-ylbenzenesulfonamide
PubChem CID142401985
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC NameN-ethyl-4-nitro-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(CC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O4S/c1-4-11(5-2)14(6-3)20(18,19)13-9-7-12(8-10-13)15(16)17/h7-11H,4-6H2,1-3H3
InChIKeyVCLNILOUVVKLPZ-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
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

ethyl-(4-nitrophenyl)sulfonylcarbamic acid
CID 175264245
N-ethyl-4-nitro-N-phenylbenzenesulfonamide
CID 779735
N-(2-aminoethyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 165493951
N-bromo-N-methyl-4-nitrobenzenesulfonamide
CID 134996291
N-(2,6-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 100525104
N-(4-chlorophenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 86258856
N-(3,5-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 94622914
1-nitro-4-propan-2-ylsulfonylbenzene
CID 4228077
4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 885109
(3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid
CID 16731907
N-ethyl-N-(2-methyl-5-nitrophenyl)-4-nitrobenzenesulfonamide
CID 100528608
N-cyclohexyl-N-ethyl-4-nitrobenzenesulfonamide
CID 3319709

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-nitro-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of N-ethyl-4-nitro-N-pentan-3-ylbenzenesulfonamide (CID 142401985) is N-ethyl-4-nitro-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for N-ethyl-4-nitro-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for N-ethyl-4-nitro-N-pentan-3-ylbenzenesulfonamide is CCC(CC)N(CC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-ethyl-4-nitro-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is VCLNILOUVVKLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-4-11(5-2)14(6-3)20(18,19)13-9-7-12(8-10-13)15(16)17/h7-11H,4-6H2,1-3H3.
What are the key properties of N-ethyl-4-nitro-N-pentan-3-ylbenzenesulfonamide?
N-ethyl-4-nitro-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 300.38 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-nitro-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 142401985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).