2-(4-aminophenyl)sulfanyl-N-hex-1-yn-3-ylethanesulfonamide

C14H20N2O2S2 — CID 106223717

IUPAC2-(4-aminophenyl)sulfanyl-N-hex-1-yn-3-ylethanesulfonamide
SMILESC#CC(CCC)NS(=O)(=O)CCSc1ccc(N)cc1
InChIInChI=1S/C14H20N2O2S2/c1-3-5-13(4-2)16-20(17,18)11-10-19-14-8-6-12(15)7-9-14/h2,6-9,13,16H,3,5,10-11,15H2,1H3
InChIKeyHYCWBHBYGDDAOJ-UHFFFAOYSA-N
MW312.46 g/mol
LogP2.08
Rot. Bonds8

About 2-(4-aminophenyl)sulfanyl-N-hex-1-yn-3-ylethanesulfonamide

2-(4-aminophenyl)sulfanyl-N-hex-1-yn-3-ylethanesulfonamide (PubChem CID 106223717) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 2-(4-aminophenyl)sulfanyl-N-hex-1-yn-3-ylethanesulfonamide.

Molecular Properties

Compound Name2-(4-aminophenyl)sulfanyl-N-hex-1-yn-3-ylethanesulfonamide
PubChem CID106223717
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC Name2-(4-aminophenyl)sulfanyl-N-hex-1-yn-3-ylethanesulfonamide
SMILESC#CC(CCC)NS(=O)(=O)CCSc1ccc(N)cc1
InChIInChI=1S/C14H20N2O2S2/c1-3-5-13(4-2)16-20(17,18)11-10-19-14-8-6-12(15)7-9-14/h2,6-9,13,16H,3,5,10-11,15H2,1H3
InChIKeyHYCWBHBYGDDAOJ-UHFFFAOYSA-N
XLogP2.08
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-aminophenyl)sulfanyl-N-[(2S)-1-hydroxybutan-2-yl]ethanesulfonamide
CID 107213650
2-(4-aminophenyl)sulfanyl-N-(3,3-dimethylbutan-2-yl)ethanesulfonamide
CID 104827303
2-(4-aminophenoxy)-N-pent-1-yn-3-ylethanesulfonamide
CID 106223670
N-hex-1-yn-3-yl-2-propan-2-yloxyethanesulfonamide
CID 106898849
4-(2-propan-2-ylsulfonylethylsulfanyl)aniline
CID 106725571
1-[2-(4-aminophenyl)sulfanylethylsulfonyl]-3-butylurea
CID 116645790
2-(4-aminophenyl)sulfanyl-N-piperidin-1-ylethanesulfonamide
CID 83012669
2-(4-aminophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)ethanesulfonamide
CID 65104149
N-hex-1-yn-3-ylmethanesulfonamide
CID 106898819
2-(4-aminophenyl)-N-hex-1-yn-3-ylacetamide
CID 106223446
2-(4-aminophenyl)sulfanyl-N-(4-methylpiperazin-1-yl)ethanesulfonamide
CID 83003734
3-amino-N-hex-1-yn-3-yl-4-methoxybenzenesulfonamide
CID 106223769

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)sulfanyl-N-hex-1-yn-3-ylethanesulfonamide?
The IUPAC name of 2-(4-aminophenyl)sulfanyl-N-hex-1-yn-3-ylethanesulfonamide (CID 106223717) is 2-(4-aminophenyl)sulfanyl-N-hex-1-yn-3-ylethanesulfonamide.
What is the SMILES notation for 2-(4-aminophenyl)sulfanyl-N-hex-1-yn-3-ylethanesulfonamide?
The canonical SMILES for 2-(4-aminophenyl)sulfanyl-N-hex-1-yn-3-ylethanesulfonamide is C#CC(CCC)NS(=O)(=O)CCSc1ccc(N)cc1.
What is the InChIKey of 2-(4-aminophenyl)sulfanyl-N-hex-1-yn-3-ylethanesulfonamide?
The InChIKey is HYCWBHBYGDDAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S2/c1-3-5-13(4-2)16-20(17,18)11-10-19-14-8-6-12(15)7-9-14/h2,6-9,13,16H,3,5,10-11,15H2,1H3.
What are the key properties of 2-(4-aminophenyl)sulfanyl-N-hex-1-yn-3-ylethanesulfonamide?
2-(4-aminophenyl)sulfanyl-N-hex-1-yn-3-ylethanesulfonamide has a molecular weight of 312.46 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)sulfanyl-N-hex-1-yn-3-ylethanesulfonamide is sourced from PubChem (CID 106223717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).