4-(3-anilinoprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide

C18H20N2O2S — CID 134537594

IUPAC4-(3-anilinoprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(C#CCNc2ccccc2)cc1
InChIInChI=1S/C18H20N2O2S/c1-15(2)20-23(21,22)18-12-10-16(11-13-18)7-6-14-19-17-8-4-3-5-9-17/h3-5,8-13,15,19-20H,14H2,1-2H3
InChIKeyNDRJOKPOIADTIM-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.84
Rot. Bonds5

About 4-(3-anilinoprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide

4-(3-anilinoprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide (PubChem CID 134537594) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 4-(3-anilinoprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(3-anilinoprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide
PubChem CID134537594
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name4-(3-anilinoprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(C#CCNc2ccccc2)cc1
InChIInChI=1S/C18H20N2O2S/c1-15(2)20-23(21,22)18-12-10-16(11-13-18)7-6-14-19-17-8-4-3-5-9-17/h3-5,8-13,15,19-20H,14H2,1-2H3
InChIKeyNDRJOKPOIADTIM-UHFFFAOYSA-N
XLogP2.84
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.84
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-(2-aminopropylamino)-N-propan-2-ylbenzenesulfonamide
CID 63731923
N-(3-phenylprop-2-ynyl)-4-propan-2-yloxyaniline
CID 62340189
4-(butylamino)-N-propan-2-ylbenzenesulfonamide
CID 43383407
N-propan-2-yl-4-(pyridin-3-ylmethylamino)benzenesulfonamide
CID 43454156
2-phenyl-N-[4-(propan-2-ylsulfamoyl)phenyl]butanamide
CID 17147291
4-(3-aminoprop-1-ynyl)-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 60844645
4-tert-butyl-N-(3-phenylprop-2-ynyl)aniline
CID 63487578
4-(3-phenylprop-2-ynylamino)benzoic acid
CID 13017537
4-(4-aminobutylamino)-N-propan-2-ylbenzenesulfonamide
CID 60895600
4-(4-hydroxybutylamino)-N-propan-2-ylbenzenesulfonamide
CID 106842517
4-(but-3-enylamino)-N-propan-2-ylbenzenesulfonamide
CID 115644267
(2S)-2-[(4-hept-1-ynylphenyl)sulfonylamino]propanoic acid
CID 67588453

Frequently Asked Questions

What is the IUPAC name of 4-(3-anilinoprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-(3-anilinoprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide (CID 134537594) is 4-(3-anilinoprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-(3-anilinoprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-(3-anilinoprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccc(C#CCNc2ccccc2)cc1.
What is the InChIKey of 4-(3-anilinoprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide?
The InChIKey is NDRJOKPOIADTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-15(2)20-23(21,22)18-12-10-16(11-13-18)7-6-14-19-17-8-4-3-5-9-17/h3-5,8-13,15,19-20H,14H2,1-2H3.
What are the key properties of 4-(3-anilinoprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide?
4-(3-anilinoprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide has a molecular weight of 328.44 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-anilinoprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 134537594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).