5-amino-2-chloro-N-hex-5-yn-3-ylbenzenesulfonamide

C12H15ClN2O2S — CID 113476920

IUPAC5-amino-2-chloro-N-hex-5-yn-3-ylbenzenesulfonamide
SMILESC#CCC(CC)NS(=O)(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C12H15ClN2O2S/c1-3-5-10(4-2)15-18(16,17)12-8-9(14)6-7-11(12)13/h1,6-8,10,15H,4-5,14H2,2H3
InChIKeyKLDIBQQDEAAUAP-UHFFFAOYSA-N
MW286.78 g/mol
LogP2.00
Rot. Bonds5

About 5-amino-2-chloro-N-hex-5-yn-3-ylbenzenesulfonamide

5-amino-2-chloro-N-hex-5-yn-3-ylbenzenesulfonamide (PubChem CID 113476920) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is 5-amino-2-chloro-N-hex-5-yn-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-chloro-N-hex-5-yn-3-ylbenzenesulfonamide
PubChem CID113476920
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC Name5-amino-2-chloro-N-hex-5-yn-3-ylbenzenesulfonamide
SMILESC#CCC(CC)NS(=O)(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C12H15ClN2O2S/c1-3-5-10(4-2)15-18(16,17)12-8-9(14)6-7-11(12)13/h1,6-8,10,15H,4-5,14H2,2H3
InChIKeyKLDIBQQDEAAUAP-UHFFFAOYSA-N
XLogP2.00
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-chloro-N-hex-5-yn-3-ylbenzenesulfonamide
CID 113476917
5-amino-2-ethyl-N-pentan-3-ylbenzenesulfonamide
CID 43255687
N-hex-5-yn-3-yl-2,5-dimethylbenzenesulfonamide
CID 115650518
5-amino-2-ethyl-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 93081188
2-bromo-N-hex-5-yn-3-yl-4-methylbenzenesulfonamide
CID 115650520
2-fluoro-1-N-hex-5-yn-3-ylbenzene-1,4-disulfonamide
CID 115650539
5-amino-2-chloro-N-(4-hydroxybutan-2-yl)benzenesulfonamide
CID 83176400
5-amino-2-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 79248425
1-(3-aminophenyl)-N-hex-5-yn-3-ylmethanesulfonamide
CID 113476915
4-amino-2-cyano-N-pentan-3-ylbenzenesulfonamide
CID 43255682
5-amino-2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 93081189
5-amino-2-chloro-N-(1-phenylethyl)benzenesulfonamide
CID 43094138

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-chloro-N-hex-5-yn-3-ylbenzenesulfonamide?
The IUPAC name of 5-amino-2-chloro-N-hex-5-yn-3-ylbenzenesulfonamide (CID 113476920) is 5-amino-2-chloro-N-hex-5-yn-3-ylbenzenesulfonamide.
What is the SMILES notation for 5-amino-2-chloro-N-hex-5-yn-3-ylbenzenesulfonamide?
The canonical SMILES for 5-amino-2-chloro-N-hex-5-yn-3-ylbenzenesulfonamide is C#CCC(CC)NS(=O)(=O)c1cc(N)ccc1Cl.
What is the InChIKey of 5-amino-2-chloro-N-hex-5-yn-3-ylbenzenesulfonamide?
The InChIKey is KLDIBQQDEAAUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c1-3-5-10(4-2)15-18(16,17)12-8-9(14)6-7-11(12)13/h1,6-8,10,15H,4-5,14H2,2H3.
What are the key properties of 5-amino-2-chloro-N-hex-5-yn-3-ylbenzenesulfonamide?
5-amino-2-chloro-N-hex-5-yn-3-ylbenzenesulfonamide has a molecular weight of 286.78 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-chloro-N-hex-5-yn-3-ylbenzenesulfonamide is sourced from PubChem (CID 113476920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).