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

C14H16N2O2S — CID 86692720

IUPAC4-[2-[bis(prop-2-ynyl)amino]ethyl]benzenesulfonamide
SMILESC#CCN(CC#C)CCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C14H16N2O2S/c1-3-10-16(11-4-2)12-9-13-5-7-14(8-6-13)19(15,17)18/h1-2,5-8H,9-12H2,(H2,15,17,18)
InChIKeyREAJNGQFHWZSAP-UHFFFAOYSA-N
MW276.36 g/mol
LogP0.44
Rot. Bonds6

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

4-[2-[bis(prop-2-ynyl)amino]ethyl]benzenesulfonamide (PubChem CID 86692720) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 4-[2-[bis(prop-2-ynyl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[bis(prop-2-ynyl)amino]ethyl]benzenesulfonamide
PubChem CID86692720
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name4-[2-[bis(prop-2-ynyl)amino]ethyl]benzenesulfonamide
SMILESC#CCN(CC#C)CCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C14H16N2O2S/c1-3-10-16(11-4-2)12-9-13-5-7-14(8-6-13)19(15,17)18/h1-2,5-8H,9-12H2,(H2,15,17,18)
InChIKeyREAJNGQFHWZSAP-UHFFFAOYSA-N
XLogP0.44
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis(prop-2-ynyl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[bis(prop-2-ynyl)amino]ethyl]benzenesulfonamide (CID 86692720) is 4-[2-[bis(prop-2-ynyl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[bis(prop-2-ynyl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[bis(prop-2-ynyl)amino]ethyl]benzenesulfonamide is C#CCN(CC#C)CCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[2-[bis(prop-2-ynyl)amino]ethyl]benzenesulfonamide?
The InChIKey is REAJNGQFHWZSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-3-10-16(11-4-2)12-9-13-5-7-14(8-6-13)19(15,17)18/h1-2,5-8H,9-12H2,(H2,15,17,18).
What are the key properties of 4-[2-[bis(prop-2-ynyl)amino]ethyl]benzenesulfonamide?
4-[2-[bis(prop-2-ynyl)amino]ethyl]benzenesulfonamide has a molecular weight of 276.36 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[bis(prop-2-ynyl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 86692720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).