4-(3-aminoprop-1-ynyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide

C15H15N3O2S — CID 60846057

IUPAC4-(3-aminoprop-1-ynyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESNCC#Cc1ccc(S(=O)(=O)NCc2cccnc2)cc1
InChIInChI=1S/C15H15N3O2S/c16-9-1-3-13-5-7-15(8-6-13)21(19,20)18-12-14-4-2-10-17-11-14/h2,4-8,10-11,18H,9,12,16H2
InChIKeyAPQCWTJZHDOIOP-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.87
Rot. Bonds4

About 4-(3-aminoprop-1-ynyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide

4-(3-aminoprop-1-ynyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 60846057) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
PubChem CID60846057
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name4-(3-aminoprop-1-ynyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESNCC#Cc1ccc(S(=O)(=O)NCc2cccnc2)cc1
InChIInChI=1S/C15H15N3O2S/c16-9-1-3-13-5-7-15(8-6-13)21(19,20)18-12-14-4-2-10-17-11-14/h2,4-8,10-11,18H,9,12,16H2
InChIKeyAPQCWTJZHDOIOP-UHFFFAOYSA-N
XLogP0.87
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminoprop-1-ynyl)-N-benzylbenzenesulfonamide
CID 60845155
4-(3-aminoprop-1-ynyl)-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106897525
4-(2-chloroethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 28719352
4-(2-bromoethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 23112086
4-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide
CID 60844825
4-(3-aminoprop-1-ynyl)-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 61461366
N-(pyridin-3-ylmethyl)-4-thiophen-2-ylbenzenesulfonamide
CID 141000174
4-N-cyclohexyl-1-N-(pyridin-3-ylmethyl)benzene-1,4-disulfonamide
CID 3769450
ethyl 2-[4-(pyridin-3-ylmethylsulfamoyl)phenoxy]acetate
CID 1082995
4-[[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]phenyl]sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
CID 67641494
N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-1H-pyrazole-5-sulfonamide
CID 102693801
3-amino-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 82845301

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide (CID 60846057) is 4-(3-aminoprop-1-ynyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide is NCC#Cc1ccc(S(=O)(=O)NCc2cccnc2)cc1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The InChIKey is APQCWTJZHDOIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c16-9-1-3-13-5-7-15(8-6-13)21(19,20)18-12-14-4-2-10-17-11-14/h2,4-8,10-11,18H,9,12,16H2.
What are the key properties of 4-(3-aminoprop-1-ynyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide?
4-(3-aminoprop-1-ynyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 60846057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).