4-chloro-N-hex-5-ynylbenzenesulfonamide

C12H14ClNO2S — CID 103756879

IUPAC4-chloro-N-hex-5-ynylbenzenesulfonamide
SMILESC#CCCCCNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO2S/c1-2-3-4-5-10-14-17(15,16)12-8-6-11(13)7-9-12/h1,6-9,14H,3-5,10H2
InChIKeyPDXBXYRSFZWAKY-UHFFFAOYSA-N
MW271.77 g/mol
LogP2.42
Rot. Bonds6

About 4-chloro-N-hex-5-ynylbenzenesulfonamide

4-chloro-N-hex-5-ynylbenzenesulfonamide (PubChem CID 103756879) has the molecular formula C12H14ClNO2S and a molecular weight of 271.77 g/mol. Its IUPAC name is 4-chloro-N-hex-5-ynylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-hex-5-ynylbenzenesulfonamide
PubChem CID103756879
Molecular FormulaC12H14ClNO2S
Molecular Weight271.77 g/mol
Exact Mass271.04
IUPAC Name4-chloro-N-hex-5-ynylbenzenesulfonamide
SMILESC#CCCCCNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO2S/c1-2-3-4-5-10-14-17(15,16)12-8-6-11(13)7-9-12/h1,6-9,14H,3-5,10H2
InChIKeyPDXBXYRSFZWAKY-UHFFFAOYSA-N
XLogP2.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3,4-difluoro-N-hex-5-ynylbenzenesulfonamide
CID 113255956
N-[4-(hex-5-ynylsulfamoyl)phenyl]acetamide
CID 103756998
4-chloro-N-(6-iodohexyl)benzenesulfonamide
CID 107849052
2-amino-5-chloro-N-hex-5-ynylbenzenesulfonamide
CID 106208461
4-cyano-N-pent-4-ynylbenzenesulfonamide
CID 103698045
4-chloro-N-(3-hydroxypropyl)benzenesulfonamide
CID 5127490
4-chloro-3-nitro-N-pent-4-ynylbenzenesulfonamide
CID 106221026
4-methoxy-N-pent-4-ynylbenzenesulfonamide
CID 103698076
5-chloro-N-hex-5-ynylthiophene-2-sulfonamide
CID 103756996
N-hex-5-ynyl-2,3-dihydro-1H-indene-5-sulfonamide
CID 113255945
4-chloro-N-(4-methylpentyl)benzenesulfonamide
CID 3318500
4-chloro-N-(7-chloro-6-oxoheptyl)benzenesulfonamide
CID 171348226

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-hex-5-ynylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-hex-5-ynylbenzenesulfonamide (CID 103756879) is 4-chloro-N-hex-5-ynylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-hex-5-ynylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-hex-5-ynylbenzenesulfonamide is C#CCCCCNS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-hex-5-ynylbenzenesulfonamide?
The InChIKey is PDXBXYRSFZWAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2S/c1-2-3-4-5-10-14-17(15,16)12-8-6-11(13)7-9-12/h1,6-9,14H,3-5,10H2.
What are the key properties of 4-chloro-N-hex-5-ynylbenzenesulfonamide?
4-chloro-N-hex-5-ynylbenzenesulfonamide has a molecular weight of 271.77 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-hex-5-ynylbenzenesulfonamide is sourced from PubChem (CID 103756879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).