4-chloro-N-pent-4-yn-2-ylbenzenesulfonamide

C11H12ClNO2S — CID 115662676

IUPAC4-chloro-N-pent-4-yn-2-ylbenzenesulfonamide
SMILESC#CCC(C)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO2S/c1-3-4-9(2)13-16(14,15)11-7-5-10(12)6-8-11/h1,5-9,13H,4H2,2H3
InChIKeyVVZIOCIDXGHRIO-UHFFFAOYSA-N
MW257.74 g/mol
LogP2.03
Rot. Bonds4

About 4-chloro-N-pent-4-yn-2-ylbenzenesulfonamide

4-chloro-N-pent-4-yn-2-ylbenzenesulfonamide (PubChem CID 115662676) has the molecular formula C11H12ClNO2S and a molecular weight of 257.74 g/mol. Its IUPAC name is 4-chloro-N-pent-4-yn-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-pent-4-yn-2-ylbenzenesulfonamide
PubChem CID115662676
Molecular FormulaC11H12ClNO2S
Molecular Weight257.74 g/mol
Exact Mass257.03
IUPAC Name4-chloro-N-pent-4-yn-2-ylbenzenesulfonamide
SMILESC#CCC(C)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO2S/c1-3-4-9(2)13-16(14,15)11-7-5-10(12)6-8-11/h1,5-9,13H,4H2,2H3
InChIKeyVVZIOCIDXGHRIO-UHFFFAOYSA-N
XLogP2.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(2S)-pent-4-yn-2-yl]benzenesulfonamide
CID 86604885
N-[(2S)-butan-2-yl]-4-chlorobenzenesulfonamide
CID 965240
5-chloro-6-oxo-N-pent-4-yn-2-yl-1H-pyridine-3-sulfonamide
CID 113478107
3-chloro-4-methyl-5-nitro-N-pent-4-yn-2-ylbenzenesulfonamide
CID 115662693
4-chloro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 87610028
1-[4-(butan-2-ylsulfamoyl)phenyl]-3-(4-chlorophenyl)urea
CID 17160150
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841962
5-bromo-N-pent-4-yn-2-ylthiophene-2-sulfonamide
CID 115662596
4-(butan-2-ylsulfamoyl)-N-(4-chlorophenyl)benzamide
CID 46529057
4-chloro-N-prop-2-ynoxybenzenesulfonamide
CID 167841296
4-chloro-N-[1-(4-chlorophenyl)propyl]benzenesulfonamide
CID 17191083
4-chloro-N-[(2R)-1-(4-nitroanilino)propan-2-yl]benzenesulfonamide
CID 7312884

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-pent-4-yn-2-ylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-pent-4-yn-2-ylbenzenesulfonamide (CID 115662676) is 4-chloro-N-pent-4-yn-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-pent-4-yn-2-ylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-pent-4-yn-2-ylbenzenesulfonamide is C#CCC(C)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-pent-4-yn-2-ylbenzenesulfonamide?
The InChIKey is VVZIOCIDXGHRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2S/c1-3-4-9(2)13-16(14,15)11-7-5-10(12)6-8-11/h1,5-9,13H,4H2,2H3.
What are the key properties of 4-chloro-N-pent-4-yn-2-ylbenzenesulfonamide?
4-chloro-N-pent-4-yn-2-ylbenzenesulfonamide has a molecular weight of 257.74 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-pent-4-yn-2-ylbenzenesulfonamide is sourced from PubChem (CID 115662676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).