N-[4-(pyridin-4-ylmethoxy)phenyl]but-3-ene-1-sulfonamide

C16H18N2O3S — CID 84591572

IUPACN-[4-(pyridin-4-ylmethoxy)phenyl]but-3-ene-1-sulfonamide
SMILESC=CCCS(=O)(=O)Nc1ccc(OCc2ccncc2)cc1
InChIInChI=1S/C16H18N2O3S/c1-2-3-12-22(19,20)18-15-4-6-16(7-5-15)21-13-14-8-10-17-11-9-14/h2,4-11,18H,1,3,12-13H2
InChIKeyGEWILKWCERYZHW-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.98
Rot. Bonds8

About N-[4-(pyridin-4-ylmethoxy)phenyl]but-3-ene-1-sulfonamide

N-[4-(pyridin-4-ylmethoxy)phenyl]but-3-ene-1-sulfonamide (PubChem CID 84591572) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is N-[4-(pyridin-4-ylmethoxy)phenyl]but-3-ene-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(pyridin-4-ylmethoxy)phenyl]but-3-ene-1-sulfonamide
PubChem CID84591572
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC NameN-[4-(pyridin-4-ylmethoxy)phenyl]but-3-ene-1-sulfonamide
SMILESC=CCCS(=O)(=O)Nc1ccc(OCc2ccncc2)cc1
InChIInChI=1S/C16H18N2O3S/c1-2-3-12-22(19,20)18-15-4-6-16(7-5-15)21-13-14-8-10-17-11-9-14/h2,4-11,18H,1,3,12-13H2
InChIKeyGEWILKWCERYZHW-UHFFFAOYSA-N
XLogP2.98
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(pyridin-4-ylmethoxy)phenyl]but-3-ene-1-sulfonamide?
The IUPAC name of N-[4-(pyridin-4-ylmethoxy)phenyl]but-3-ene-1-sulfonamide (CID 84591572) is N-[4-(pyridin-4-ylmethoxy)phenyl]but-3-ene-1-sulfonamide.
What is the SMILES notation for N-[4-(pyridin-4-ylmethoxy)phenyl]but-3-ene-1-sulfonamide?
The canonical SMILES for N-[4-(pyridin-4-ylmethoxy)phenyl]but-3-ene-1-sulfonamide is C=CCCS(=O)(=O)Nc1ccc(OCc2ccncc2)cc1.
What is the InChIKey of N-[4-(pyridin-4-ylmethoxy)phenyl]but-3-ene-1-sulfonamide?
The InChIKey is GEWILKWCERYZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-2-3-12-22(19,20)18-15-4-6-16(7-5-15)21-13-14-8-10-17-11-9-14/h2,4-11,18H,1,3,12-13H2.
What are the key properties of N-[4-(pyridin-4-ylmethoxy)phenyl]but-3-ene-1-sulfonamide?
N-[4-(pyridin-4-ylmethoxy)phenyl]but-3-ene-1-sulfonamide has a molecular weight of 318.40 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(pyridin-4-ylmethoxy)phenyl]but-3-ene-1-sulfonamide is sourced from PubChem (CID 84591572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).