N-(3-ethylpent-1-yn-3-yl)-4-nitrobenzenesulfonamide

C13H16N2O4S — CID 19684129

IUPACN-(3-ethylpent-1-yn-3-yl)-4-nitrobenzenesulfonamide
SMILESC#CC(CC)(CC)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O4S/c1-4-13(5-2,6-3)14-20(18,19)12-9-7-11(8-10-12)15(16)17/h1,7-10,14H,5-6H2,2-3H3
InChIKeyNYJBMUBRPBJZAJ-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.07
Rot. Bonds6

About N-(3-ethylpent-1-yn-3-yl)-4-nitrobenzenesulfonamide

N-(3-ethylpent-1-yn-3-yl)-4-nitrobenzenesulfonamide (PubChem CID 19684129) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is N-(3-ethylpent-1-yn-3-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-ethylpent-1-yn-3-yl)-4-nitrobenzenesulfonamide
PubChem CID19684129
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC NameN-(3-ethylpent-1-yn-3-yl)-4-nitrobenzenesulfonamide
SMILESC#CC(CC)(CC)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O4S/c1-4-13(5-2,6-3)14-20(18,19)12-9-7-11(8-10-12)15(16)17/h1,7-10,14H,5-6H2,2-3H3
InChIKeyNYJBMUBRPBJZAJ-UHFFFAOYSA-N
XLogP2.07
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyanopropan-2-yl)-4-nitrobenzenesulfonamide
CID 61127910
4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 885109
N-(3-cyanopentan-3-yl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 61123919
CID 87359197
CID 87359197
N-[2-chloro-4-(3-ethylpent-1-yn-3-ylsulfamoyl)phenyl]acetamide
CID 25048781
N-(5-amino-2-methylpentan-2-yl)-4-nitrobenzenesulfonamide
CID 165494017
N-(2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 70066584
N-cyano-4-nitrobenzenesulfonamide
CID 100975639
4-(tert-butylsulfamoyl)-N-(3-ethylpent-1-yn-3-yl)benzamide
CID 18166012
N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitrobenzenesulfonamide
CID 86814096
N-(2-hydroxy-2-methylpropyl)-4-nitrobenzenesulfonamide
CID 65113024
N-(2-amino-2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 119988012

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylpent-1-yn-3-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(3-ethylpent-1-yn-3-yl)-4-nitrobenzenesulfonamide (CID 19684129) is N-(3-ethylpent-1-yn-3-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-ethylpent-1-yn-3-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-ethylpent-1-yn-3-yl)-4-nitrobenzenesulfonamide is C#CC(CC)(CC)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(3-ethylpent-1-yn-3-yl)-4-nitrobenzenesulfonamide?
The InChIKey is NYJBMUBRPBJZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-4-13(5-2,6-3)14-20(18,19)12-9-7-11(8-10-12)15(16)17/h1,7-10,14H,5-6H2,2-3H3.
What are the key properties of N-(3-ethylpent-1-yn-3-yl)-4-nitrobenzenesulfonamide?
N-(3-ethylpent-1-yn-3-yl)-4-nitrobenzenesulfonamide has a molecular weight of 296.35 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylpent-1-yn-3-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 19684129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).