4-(3-aminoprop-1-ynyl)-N-benzylbenzenesulfonamide

C16H16N2O2S — CID 60845155

IUPAC4-(3-aminoprop-1-ynyl)-N-benzylbenzenesulfonamide
SMILESNCC#Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIInChI=1S/C16H16N2O2S/c17-12-4-7-14-8-10-16(11-9-14)21(19,20)18-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,18H,12-13,17H2
InChIKeyXDFCEKLNKXPIOI-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.48
Rot. Bonds4

About 4-(3-aminoprop-1-ynyl)-N-benzylbenzenesulfonamide

4-(3-aminoprop-1-ynyl)-N-benzylbenzenesulfonamide (PubChem CID 60845155) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-N-benzylbenzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-N-benzylbenzenesulfonamide
PubChem CID60845155
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name4-(3-aminoprop-1-ynyl)-N-benzylbenzenesulfonamide
SMILESNCC#Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIInChI=1S/C16H16N2O2S/c17-12-4-7-14-8-10-16(11-9-14)21(19,20)18-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,18H,12-13,17H2
InChIKeyXDFCEKLNKXPIOI-UHFFFAOYSA-N
XLogP1.48
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.48
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-(3-aminoprop-1-ynyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 60846057
4-(aminomethyl)-N-benzylbenzenesulfonamide;hydrochloride
CID 22051273
4-(3-aminoprop-1-ynyl)-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106897525
4-[2-(4-phenylphenyl)ethynyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 144614843
N-benzyl-4-fluorobenzenesulfonamide
CID 835474
3-[[4-(3-aminoprop-1-ynyl)phenyl]sulfonylamino]propanamide
CID 54926683
4-(3-aminoprop-1-ynyl)-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 61461366
N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylpropane-2-sulfonamide
CID 63688636
4-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide
CID 60844825
N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-1H-pyrazole-5-sulfonamide
CID 102693801
4-(3-aminoprop-1-ynyl)-N-methyl-N-phenylbenzenesulfonamide
CID 60844614
4-(3-aminoprop-1-ynyl)-N-(4-methylpentyl)benzenesulfonamide
CID 63004010

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-N-benzylbenzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-N-benzylbenzenesulfonamide (CID 60845155) is 4-(3-aminoprop-1-ynyl)-N-benzylbenzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-N-benzylbenzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-N-benzylbenzenesulfonamide is NCC#Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-N-benzylbenzenesulfonamide?
The InChIKey is XDFCEKLNKXPIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c17-12-4-7-14-8-10-16(11-9-14)21(19,20)18-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,18H,12-13,17H2.
What are the key properties of 4-(3-aminoprop-1-ynyl)-N-benzylbenzenesulfonamide?
4-(3-aminoprop-1-ynyl)-N-benzylbenzenesulfonamide has a molecular weight of 300.38 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-N-benzylbenzenesulfonamide is sourced from PubChem (CID 60845155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).