4-cyano-N-pent-4-ynylbenzenesulfonamide

C12H12N2O2S — CID 103698045

IUPAC4-cyano-N-pent-4-ynylbenzenesulfonamide
SMILESC#CCCCNS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H12N2O2S/c1-2-3-4-9-14-17(15,16)12-7-5-11(10-13)6-8-12/h1,5-8,14H,3-4,9H2
InChIKeyPUISEIUAVKXGFA-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.25
Rot. Bonds5

About 4-cyano-N-pent-4-ynylbenzenesulfonamide

4-cyano-N-pent-4-ynylbenzenesulfonamide (PubChem CID 103698045) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 4-cyano-N-pent-4-ynylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-pent-4-ynylbenzenesulfonamide
PubChem CID103698045
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name4-cyano-N-pent-4-ynylbenzenesulfonamide
SMILESC#CCCCNS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H12N2O2S/c1-2-3-4-9-14-17(15,16)12-7-5-11(10-13)6-8-12/h1,5-8,14H,3-4,9H2
InChIKeyPUISEIUAVKXGFA-UHFFFAOYSA-N
XLogP1.25
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloropropyl)-4-cyanobenzenesulfonamide
CID 43133775
N-butyl-4-cyanobenzenesulfonamide
CID 3555489
4-methoxy-N-pent-4-ynylbenzenesulfonamide
CID 103698076
4-chloro-N-hex-5-ynylbenzenesulfonamide
CID 103756879
6-[(4-cyanophenyl)sulfonylamino]hexanoic acid
CID 28530885
2-[4-(pent-4-ynylsulfamoyl)phenoxy]acetic acid
CID 106220067
2-chloro-5-cyano-N-hex-5-ynylbenzenesulfonamide
CID 104919304
N-[3-(4-cyanophenoxy)propyl]-4-methylbenzenesulfonamide
CID 177415345
3-amino-4-methyl-N-pent-4-ynylbenzenesulfonamide
CID 114159874
N-(3-cyanopropyl)-4-fluorobenzenesulfonamide
CID 62668481
N-[4-(hex-5-ynylsulfamoyl)phenyl]acetamide
CID 103756998
4-cyano-N-[3-(4-methylpiperidin-1-yl)propyl]benzenesulfonamide
CID 8844122

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-pent-4-ynylbenzenesulfonamide?
The IUPAC name of 4-cyano-N-pent-4-ynylbenzenesulfonamide (CID 103698045) is 4-cyano-N-pent-4-ynylbenzenesulfonamide.
What is the SMILES notation for 4-cyano-N-pent-4-ynylbenzenesulfonamide?
The canonical SMILES for 4-cyano-N-pent-4-ynylbenzenesulfonamide is C#CCCCNS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-cyano-N-pent-4-ynylbenzenesulfonamide?
The InChIKey is PUISEIUAVKXGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-2-3-4-9-14-17(15,16)12-7-5-11(10-13)6-8-12/h1,5-8,14H,3-4,9H2.
What are the key properties of 4-cyano-N-pent-4-ynylbenzenesulfonamide?
4-cyano-N-pent-4-ynylbenzenesulfonamide has a molecular weight of 248.31 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-pent-4-ynylbenzenesulfonamide is sourced from PubChem (CID 103698045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).