2-chloro-N-pent-4-yn-2-ylethanesulfonamide

C7H12ClNO2S — CID 107652458

IUPAC2-chloro-N-pent-4-yn-2-ylethanesulfonamide
SMILESC#CCC(C)NS(=O)(=O)CCCl
InChIInChI=1S/C7H12ClNO2S/c1-3-4-7(2)9-12(10,11)6-5-8/h1,7,9H,4-6H2,2H3
InChIKeyFZKIZVSKHFLFNI-UHFFFAOYSA-N
MW209.70 g/mol
LogP0.56
Rot. Bonds5

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

2-chloro-N-pent-4-yn-2-ylethanesulfonamide (PubChem CID 107652458) has the molecular formula C7H12ClNO2S and a molecular weight of 209.70 g/mol. Its IUPAC name is 2-chloro-N-pent-4-yn-2-ylethanesulfonamide.

Molecular Properties

Compound Name2-chloro-N-pent-4-yn-2-ylethanesulfonamide
PubChem CID107652458
Molecular FormulaC7H12ClNO2S
Molecular Weight209.70 g/mol
Exact Mass209.03
IUPAC Name2-chloro-N-pent-4-yn-2-ylethanesulfonamide
SMILESC#CCC(C)NS(=O)(=O)CCCl
InChIInChI=1S/C7H12ClNO2S/c1-3-4-7(2)9-12(10,11)6-5-8/h1,7,9H,4-6H2,2H3
InChIKeyFZKIZVSKHFLFNI-UHFFFAOYSA-N
XLogP0.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.70
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-pent-4-yn-2-ylpropane-1-sulfonamide
CID 115662705
1-(4-aminophenyl)-N-pent-4-yn-2-ylmethanesulfonamide
CID 113476946
4-chloro-N-pent-4-yn-2-ylbenzenesulfonamide
CID 115662676
3-chloro-N-[5-(diethylamino)pentan-2-yl]propane-1-sulfonamide
CID 43654049
N-(4-chlorobutan-2-yl)-2-propan-2-yloxyethanesulfonamide
CID 83178902
2-chloro-N-(4-hydroxy-3-methylbutan-2-yl)ethanesulfonamide
CID 107652469
N-(5-chloropentan-2-yl)-3,3-dimethylbutane-1-sulfonamide
CID 103521746
1,3-dimethyl-2,4-dioxo-N-pent-4-yn-2-ylpyrimidine-5-sulfonamide
CID 113245393
4-methyl-N-[(2S)-pent-4-yn-2-yl]benzenesulfonamide
CID 86604885
N-but-3-yn-2-yl-3-methylbutane-1-sulfonamide
CID 114419155
N-hex-5-yn-3-yl-2-methylsulfonylethanesulfonamide
CID 115650472
4-chloro-N-(4-hydroxypentan-2-yl)butane-1-sulfonamide
CID 116816469

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-pent-4-yn-2-ylethanesulfonamide?
The IUPAC name of 2-chloro-N-pent-4-yn-2-ylethanesulfonamide (CID 107652458) is 2-chloro-N-pent-4-yn-2-ylethanesulfonamide.
What is the SMILES notation for 2-chloro-N-pent-4-yn-2-ylethanesulfonamide?
The canonical SMILES for 2-chloro-N-pent-4-yn-2-ylethanesulfonamide is C#CCC(C)NS(=O)(=O)CCCl.
What is the InChIKey of 2-chloro-N-pent-4-yn-2-ylethanesulfonamide?
The InChIKey is FZKIZVSKHFLFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO2S/c1-3-4-7(2)9-12(10,11)6-5-8/h1,7,9H,4-6H2,2H3.
What are the key properties of 2-chloro-N-pent-4-yn-2-ylethanesulfonamide?
2-chloro-N-pent-4-yn-2-ylethanesulfonamide has a molecular weight of 209.70 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-pent-4-yn-2-ylethanesulfonamide is sourced from PubChem (CID 107652458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).