4-[bis(prop-2-ynyl)amino]benzenesulfonamide

C12H12N2O2S — CID 118729477

IUPAC4-[bis(prop-2-ynyl)amino]benzenesulfonamide
SMILESC#CCN(CC#C)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H12N2O2S/c1-3-9-14(10-4-2)11-5-7-12(8-6-11)17(13,15)16/h1-2,5-8H,9-10H2,(H2,13,15,16)
InChIKeyBBQOSXJFQHQFIV-UHFFFAOYSA-N
MW248.31 g/mol
LogP0.41
Rot. Bonds4

About 4-[bis(prop-2-ynyl)amino]benzenesulfonamide

4-[bis(prop-2-ynyl)amino]benzenesulfonamide (PubChem CID 118729477) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 4-[bis(prop-2-ynyl)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[bis(prop-2-ynyl)amino]benzenesulfonamide
PubChem CID118729477
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name4-[bis(prop-2-ynyl)amino]benzenesulfonamide
SMILESC#CCN(CC#C)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H12N2O2S/c1-3-9-14(10-4-2)11-5-7-12(8-6-11)17(13,15)16/h1-2,5-8H,9-10H2,(H2,13,15,16)
InChIKeyBBQOSXJFQHQFIV-UHFFFAOYSA-N
XLogP0.41
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[bis(prop-2-ynyl)amino]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[bis(prop-2-ynyl)amino]benzenesulfonamide?
The IUPAC name of 4-[bis(prop-2-ynyl)amino]benzenesulfonamide (CID 118729477) is 4-[bis(prop-2-ynyl)amino]benzenesulfonamide.
What is the SMILES notation for 4-[bis(prop-2-ynyl)amino]benzenesulfonamide?
The canonical SMILES for 4-[bis(prop-2-ynyl)amino]benzenesulfonamide is C#CCN(CC#C)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[bis(prop-2-ynyl)amino]benzenesulfonamide?
The InChIKey is BBQOSXJFQHQFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-3-9-14(10-4-2)11-5-7-12(8-6-11)17(13,15)16/h1-2,5-8H,9-10H2,(H2,13,15,16).
What are the key properties of 4-[bis(prop-2-ynyl)amino]benzenesulfonamide?
4-[bis(prop-2-ynyl)amino]benzenesulfonamide has a molecular weight of 248.31 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(prop-2-ynyl)amino]benzenesulfonamide is sourced from PubChem (CID 118729477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).