N-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide

C12H18N2O4S2 — CID 2966976

IUPACN-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide
SMILESCC(C)(C)SCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O4S2/c1-12(2,3)19-8-7-13-20(17,18)11-6-4-5-10(9-11)14(15)16/h4-6,9,13H,7-8H2,1-3H3
InChIKeyFNXQLGXSLNEOOW-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.40
Rot. Bonds6

About N-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide

N-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide (PubChem CID 2966976) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide
PubChem CID2966976
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC NameN-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide
SMILESCC(C)(C)SCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O4S2/c1-12(2,3)19-8-7-13-20(17,18)11-6-4-5-10(9-11)14(15)16/h4-6,9,13H,7-8H2,1-3H3
InChIKeyFNXQLGXSLNEOOW-UHFFFAOYSA-N
XLogP2.40
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-N-(2-phenylsulfanylethyl)benzenesulfonamide
CID 2966893
N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65112756
3-nitro-N-octylbenzenesulfonamide
CID 19681347
N-(2-cyano-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 104626574
3-nitro-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 110721155
N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-3-nitrobenzenesulfonamide
CID 110345320
3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 2952489
N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide
CID 2900733
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 104626488
N'-methyl-3-nitrobenzenesulfonohydrazide
CID 67127032
3-aminopropanenitrile;N-(2-cyanoethyl)-3-nitrobenzenesulfonamide
CID 173212323
3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 172813710

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide (CID 2966976) is N-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide is CC(C)(C)SCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide?
The InChIKey is FNXQLGXSLNEOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-12(2,3)19-8-7-13-20(17,18)11-6-4-5-10(9-11)14(15)16/h4-6,9,13H,7-8H2,1-3H3.
What are the key properties of N-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide?
N-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide has a molecular weight of 318.42 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 2966976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).