4-chloro-N-pent-1-yn-3-ylbutane-1-sulfonamide

C9H16ClNO2S — CID 106898630

IUPAC4-chloro-N-pent-1-yn-3-ylbutane-1-sulfonamide
SMILESC#CC(CC)NS(=O)(=O)CCCCCl
InChIInChI=1S/C9H16ClNO2S/c1-3-9(4-2)11-14(12,13)8-6-5-7-10/h1,9,11H,4-8H2,2H3
InChIKeyBDGZTBRRTDJOTH-UHFFFAOYSA-N
MW237.75 g/mol
LogP1.34
Rot. Bonds7

About 4-chloro-N-pent-1-yn-3-ylbutane-1-sulfonamide

4-chloro-N-pent-1-yn-3-ylbutane-1-sulfonamide (PubChem CID 106898630) has the molecular formula C9H16ClNO2S and a molecular weight of 237.75 g/mol. Its IUPAC name is 4-chloro-N-pent-1-yn-3-ylbutane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-pent-1-yn-3-ylbutane-1-sulfonamide
PubChem CID106898630
Molecular FormulaC9H16ClNO2S
Molecular Weight237.75 g/mol
Exact Mass237.06
IUPAC Name4-chloro-N-pent-1-yn-3-ylbutane-1-sulfonamide
SMILESC#CC(CC)NS(=O)(=O)CCCCCl
InChIInChI=1S/C9H16ClNO2S/c1-3-9(4-2)11-14(12,13)8-6-5-7-10/h1,9,11H,4-8H2,2H3
InChIKeyBDGZTBRRTDJOTH-UHFFFAOYSA-N
XLogP1.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.75
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-trifluoro-N-pent-1-yn-3-ylbutane-1-sulfonamide
CID 106898603
4-chloro-N-(3-ethylpentan-2-yl)butane-1-sulfonamide
CID 116816202
4-chloro-N-(1-hydroxypentan-3-yl)butane-1-sulfonamide
CID 116816566
methyl 3-(pent-1-yn-3-ylsulfamoyl)propanoate
CID 106228812
3-chloro-N-hexan-3-ylpropane-1-sulfonamide
CID 62093105
2-(4-aminophenoxy)-N-pent-1-yn-3-ylethanesulfonamide
CID 106223670
4-chloro-N-(4-hydroxypentan-2-yl)butane-1-sulfonamide
CID 116816469
4-chloro-N-pent-4-ynylbutane-1-sulfonamide
CID 105055836
2-(4-chlorobutylsulfonylamino)-N-ethyl-N-methylpropanamide
CID 103113221
4-chloro-N-[1-(2-chlorophenyl)ethyl]butane-1-sulfonamide
CID 116815054
N-(1-chlorobutan-2-yl)propane-1-sulfonamide
CID 65033874
N-hex-1-yn-3-yl-2-propan-2-yloxyethanesulfonamide
CID 106898849

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-pent-1-yn-3-ylbutane-1-sulfonamide?
The IUPAC name of 4-chloro-N-pent-1-yn-3-ylbutane-1-sulfonamide (CID 106898630) is 4-chloro-N-pent-1-yn-3-ylbutane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-pent-1-yn-3-ylbutane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-pent-1-yn-3-ylbutane-1-sulfonamide is C#CC(CC)NS(=O)(=O)CCCCCl.
What is the InChIKey of 4-chloro-N-pent-1-yn-3-ylbutane-1-sulfonamide?
The InChIKey is BDGZTBRRTDJOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO2S/c1-3-9(4-2)11-14(12,13)8-6-5-7-10/h1,9,11H,4-8H2,2H3.
What are the key properties of 4-chloro-N-pent-1-yn-3-ylbutane-1-sulfonamide?
4-chloro-N-pent-1-yn-3-ylbutane-1-sulfonamide has a molecular weight of 237.75 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-pent-1-yn-3-ylbutane-1-sulfonamide is sourced from PubChem (CID 106898630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).