4-(hex-1-yn-3-ylamino)-N-propan-2-ylbenzenesulfonamide

C15H22N2O2S — CID 106231738

IUPAC4-(hex-1-yn-3-ylamino)-N-propan-2-ylbenzenesulfonamide
SMILESC#CC(CCC)Nc1ccc(S(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C15H22N2O2S/c1-5-7-13(6-2)16-14-8-10-15(11-9-14)20(18,19)17-12(3)4/h2,8-13,16-17H,5,7H2,1,3-4H3
InChIKeyVSTIQLGBIMODHX-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.59
Rot. Bonds7

About 4-(hex-1-yn-3-ylamino)-N-propan-2-ylbenzenesulfonamide

4-(hex-1-yn-3-ylamino)-N-propan-2-ylbenzenesulfonamide (PubChem CID 106231738) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 4-(hex-1-yn-3-ylamino)-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(hex-1-yn-3-ylamino)-N-propan-2-ylbenzenesulfonamide
PubChem CID106231738
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name4-(hex-1-yn-3-ylamino)-N-propan-2-ylbenzenesulfonamide
SMILESC#CC(CCC)Nc1ccc(S(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C15H22N2O2S/c1-5-7-13(6-2)16-14-8-10-15(11-9-14)20(18,19)17-12(3)4/h2,8-13,16-17H,5,7H2,1,3-4H3
InChIKeyVSTIQLGBIMODHX-UHFFFAOYSA-N
XLogP2.59
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(pentan-2-ylamino)-N-propan-2-ylbenzenesulfonamide
CID 43454141
N-[4-(hex-1-yn-3-ylsulfamoyl)phenyl]acetamide
CID 106898784
4-(1-aminopropan-2-ylamino)-N-propan-2-ylbenzenesulfonamide
CID 63732783
4-(ethylsulfonylamino)-N-propan-2-ylbenzenesulfonamide
CID 60656130
4-(butylamino)-N-propan-2-ylbenzenesulfonamide
CID 43383407
3-amino-N-hex-1-yn-3-yl-4-methylbenzenesulfonamide
CID 114160419
4-[(1-amino-4-methylpentan-2-yl)amino]-N-propan-2-ylbenzenesulfonamide
CID 63761398
N-ethyl-4-(pentan-2-ylamino)benzenesulfonamide
CID 43383375
(2S)-2-phenyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pentanamide
CID 9219484
3-amino-N-hex-1-yn-3-yl-4-methoxybenzenesulfonamide
CID 106223769
N-(1-cyanobutyl)-4-nitrobenzenesulfonamide
CID 61122661
4-(2-aminopropylamino)-N-propan-2-ylbenzenesulfonamide
CID 63731923

Frequently Asked Questions

What is the IUPAC name of 4-(hex-1-yn-3-ylamino)-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-(hex-1-yn-3-ylamino)-N-propan-2-ylbenzenesulfonamide (CID 106231738) is 4-(hex-1-yn-3-ylamino)-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-(hex-1-yn-3-ylamino)-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-(hex-1-yn-3-ylamino)-N-propan-2-ylbenzenesulfonamide is C#CC(CCC)Nc1ccc(S(=O)(=O)NC(C)C)cc1.
What is the InChIKey of 4-(hex-1-yn-3-ylamino)-N-propan-2-ylbenzenesulfonamide?
The InChIKey is VSTIQLGBIMODHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-5-7-13(6-2)16-14-8-10-15(11-9-14)20(18,19)17-12(3)4/h2,8-13,16-17H,5,7H2,1,3-4H3.
What are the key properties of 4-(hex-1-yn-3-ylamino)-N-propan-2-ylbenzenesulfonamide?
4-(hex-1-yn-3-ylamino)-N-propan-2-ylbenzenesulfonamide has a molecular weight of 294.42 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hex-1-yn-3-ylamino)-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 106231738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).