4-chloro-N-(3-hex-1-ynylphenyl)benzenesulfonamide

C18H18ClNO2S — CID 3825437

IUPAC4-chloro-N-(3-hex-1-ynylphenyl)benzenesulfonamide
SMILESCCCCC#Cc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H18ClNO2S/c1-2-3-4-5-7-15-8-6-9-17(14-15)20-23(21,22)18-12-10-16(19)11-13-18/h6,8-14,20H,2-4H2,1H3
InChIKeyYQLBXQZOMOMJBQ-UHFFFAOYSA-N
MW347.87 g/mol
LogP4.68
Rot. Bonds5

About 4-chloro-N-(3-hex-1-ynylphenyl)benzenesulfonamide

4-chloro-N-(3-hex-1-ynylphenyl)benzenesulfonamide (PubChem CID 3825437) has the molecular formula C18H18ClNO2S and a molecular weight of 347.87 g/mol. Its IUPAC name is 4-chloro-N-(3-hex-1-ynylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(3-hex-1-ynylphenyl)benzenesulfonamide
PubChem CID3825437
Molecular FormulaC18H18ClNO2S
Molecular Weight347.87 g/mol
Exact Mass347.07
IUPAC Name4-chloro-N-(3-hex-1-ynylphenyl)benzenesulfonamide
SMILESCCCCC#Cc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C18H18ClNO2S/c1-2-3-4-5-7-15-8-6-9-17(14-15)20-23(21,22)18-12-10-16(19)11-13-18/h6,8-14,20H,2-4H2,1H3
InChIKeyYQLBXQZOMOMJBQ-UHFFFAOYSA-N
XLogP4.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 54.68
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

N-(3-chlorophenyl)-4-pentylbenzenesulfonamide
CID 3741817
3-(3-aminoprop-1-ynyl)-N-(4-chlorophenyl)benzenesulfonamide
CID 60844800
N-(3-prop-1-ynylphenyl)benzenesulfonamide
CID 155934453
N-[4-(butylamino)phenyl]-4-chlorobenzenesulfonamide
CID 112980277
4-chloro-N-(3-methoxyphenyl)benzenesulfonamide
CID 819759
4-chloro-N-phenylbenzenesulfonamide;ethane
CID 91229233
3-[(3-oct-1-ynylphenyl)sulfamoylamino]-4-(trimethylazaniumyl)butanoate
CID 68743138
N-[3-(3-chlorophenyl)prop-2-ynyl]butane-1-sulfonamide
CID 90552867
N-[3-[(4-chlorophenyl)sulfonylamino]phenyl]-2-methylbutanamide
CID 43062359
(3S)-3-[(3-oct-1-ynylphenyl)sulfamoylamino]pentanoic acid
CID 89472649
4-[(4-chlorophenyl)sulfamoyl]-N-(3-phenylprop-2-ynyl)benzamide
CID 24615549
3-[(4-chlorophenyl)sulfonylamino]benzoic acid
CID 773554

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-hex-1-ynylphenyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(3-hex-1-ynylphenyl)benzenesulfonamide (CID 3825437) is 4-chloro-N-(3-hex-1-ynylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(3-hex-1-ynylphenyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(3-hex-1-ynylphenyl)benzenesulfonamide is CCCCC#Cc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-chloro-N-(3-hex-1-ynylphenyl)benzenesulfonamide?
The InChIKey is YQLBXQZOMOMJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO2S/c1-2-3-4-5-7-15-8-6-9-17(14-15)20-23(21,22)18-12-10-16(19)11-13-18/h6,8-14,20H,2-4H2,1H3.
What are the key properties of 4-chloro-N-(3-hex-1-ynylphenyl)benzenesulfonamide?
4-chloro-N-(3-hex-1-ynylphenyl)benzenesulfonamide has a molecular weight of 347.87 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-hex-1-ynylphenyl)benzenesulfonamide is sourced from PubChem (CID 3825437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).