4-chloro-N-pent-4-ynylbutane-1-sulfonamide

C9H16ClNO2S — CID 105055836

IUPAC4-chloro-N-pent-4-ynylbutane-1-sulfonamide
SMILESC#CCCCNS(=O)(=O)CCCCCl
InChIInChI=1S/C9H16ClNO2S/c1-2-3-5-8-11-14(12,13)9-6-4-7-10/h1,11H,3-9H2
InChIKeyHGXRTMHHHQERPY-UHFFFAOYSA-N
MW237.75 g/mol
LogP1.34
Rot. Bonds8

About 4-chloro-N-pent-4-ynylbutane-1-sulfonamide

4-chloro-N-pent-4-ynylbutane-1-sulfonamide (PubChem CID 105055836) has the molecular formula C9H16ClNO2S and a molecular weight of 237.75 g/mol. Its IUPAC name is 4-chloro-N-pent-4-ynylbutane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-pent-4-ynylbutane-1-sulfonamide
PubChem CID105055836
Molecular FormulaC9H16ClNO2S
Molecular Weight237.75 g/mol
Exact Mass237.06
IUPAC Name4-chloro-N-pent-4-ynylbutane-1-sulfonamide
SMILESC#CCCCNS(=O)(=O)CCCCCl
InChIInChI=1S/C9H16ClNO2S/c1-2-3-5-8-11-14(12,13)9-6-4-7-10/h1,11H,3-9H2
InChIKeyHGXRTMHHHQERPY-UHFFFAOYSA-N
XLogP1.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
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

1-chloro-N-pent-4-ynylmethanesulfonamide
CID 106223218
3,3-dimethyl-N-pent-4-ynylbutane-1-sulfonamide
CID 103698152
6-chloro-N-pentylhexane-1-sulfonamide
CID 57134163
4-chloro-N-(3-methylsulfinylpropyl)butane-1-sulfonamide
CID 116816553
4-chloro-N-(3-cyclopropylpropyl)butane-1-sulfonamide
CID 116816598
4-chloro-N-(2-piperidin-1-ylethyl)butane-1-sulfonamide
CID 116816051
4-chloro-N-(3-cyclopentylpropyl)butane-1-sulfonamide
CID 105055639
4-chloro-N-(2-methylsulfinylethyl)butane-1-sulfonamide
CID 116816542
N-(2-aminoethyl)-3-chloropropane-1-sulfonamide
CID 61248217
4-chloro-N-[2-[ethyl(propyl)amino]ethyl]butane-1-sulfonamide
CID 105055855
N-(6-chlorohexyl)-2-methylsulfonylethanesulfonamide
CID 107849083
N-(methylsulfamoyl)pent-4-yn-1-amine
CID 106223287

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-pent-4-ynylbutane-1-sulfonamide?
The IUPAC name of 4-chloro-N-pent-4-ynylbutane-1-sulfonamide (CID 105055836) is 4-chloro-N-pent-4-ynylbutane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-pent-4-ynylbutane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-pent-4-ynylbutane-1-sulfonamide is C#CCCCNS(=O)(=O)CCCCCl.
What is the InChIKey of 4-chloro-N-pent-4-ynylbutane-1-sulfonamide?
The InChIKey is HGXRTMHHHQERPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO2S/c1-2-3-5-8-11-14(12,13)9-6-4-7-10/h1,11H,3-9H2.
What are the key properties of 4-chloro-N-pent-4-ynylbutane-1-sulfonamide?
4-chloro-N-pent-4-ynylbutane-1-sulfonamide has a molecular weight of 237.75 g/mol, XLogP of 1.34, 8 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-ynylbutane-1-sulfonamide is sourced from PubChem (CID 105055836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).