N-(2-tert-butylsulfanylethyl)-4-cyanobenzenesulfonamide

C13H18N2O2S2 — CID 2805758

IUPACN-(2-tert-butylsulfanylethyl)-4-cyanobenzenesulfonamide
SMILESCC(C)(C)SCCNS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H18N2O2S2/c1-13(2,3)18-9-8-15-19(16,17)12-6-4-11(10-14)5-7-12/h4-7,15H,8-9H2,1-3H3
InChIKeyHNNYBCWPPFWRDU-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.37
Rot. Bonds5

About N-(2-tert-butylsulfanylethyl)-4-cyanobenzenesulfonamide

N-(2-tert-butylsulfanylethyl)-4-cyanobenzenesulfonamide (PubChem CID 2805758) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-4-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfanylethyl)-4-cyanobenzenesulfonamide
PubChem CID2805758
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC NameN-(2-tert-butylsulfanylethyl)-4-cyanobenzenesulfonamide
SMILESCC(C)(C)SCCNS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C13H18N2O2S2/c1-13(2,3)18-9-8-15-19(16,17)12-6-4-11(10-14)5-7-12/h4-7,15H,8-9H2,1-3H3
InChIKeyHNNYBCWPPFWRDU-UHFFFAOYSA-N
XLogP2.37
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-tert-butylsulfanylethyl)-4-methylsulfanylbenzenesulfonamide
CID 2231398
N-(2-tert-butylsulfanylethyl)-4-ethoxybenzenesulfonamide
CID 2197976
N-butyl-4-cyanobenzenesulfonamide
CID 3555489
N-(3-chloropropyl)-4-cyanobenzenesulfonamide
CID 43133775
4-cyano-N-pent-4-ynylbenzenesulfonamide
CID 103698045
N-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 2966976
N-(1-amino-2-methylpropan-2-yl)-4-cyanobenzenesulfonamide
CID 55161784
N-[3-(4-cyanophenoxy)propyl]-4-methylbenzenesulfonamide
CID 177415345
6-[(4-cyanophenyl)sulfonylamino]hexanoic acid
CID 28530885
tert-butyl N-[(2S)-3-[(4-cyanophenyl)sulfonylamino]-2-methylpropyl]carbamate
CID 129410336
2-[(4-cyanophenyl)sulfonylamino]acetamide
CID 4844985
4-cyano-N-(2,2,3,3-tetrafluoropropyl)benzenesulfonamide
CID 103577915

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-4-cyanobenzenesulfonamide?
The IUPAC name of N-(2-tert-butylsulfanylethyl)-4-cyanobenzenesulfonamide (CID 2805758) is N-(2-tert-butylsulfanylethyl)-4-cyanobenzenesulfonamide.
What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-4-cyanobenzenesulfonamide?
The canonical SMILES for N-(2-tert-butylsulfanylethyl)-4-cyanobenzenesulfonamide is CC(C)(C)SCCNS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of N-(2-tert-butylsulfanylethyl)-4-cyanobenzenesulfonamide?
The InChIKey is HNNYBCWPPFWRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c1-13(2,3)18-9-8-15-19(16,17)12-6-4-11(10-14)5-7-12/h4-7,15H,8-9H2,1-3H3.
What are the key properties of N-(2-tert-butylsulfanylethyl)-4-cyanobenzenesulfonamide?
N-(2-tert-butylsulfanylethyl)-4-cyanobenzenesulfonamide has a molecular weight of 298.43 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfanylethyl)-4-cyanobenzenesulfonamide is sourced from PubChem (CID 2805758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).