N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]prop-2-ene-1-sulfonamide

C15H20FNO3S — CID 134541324

IUPACN-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]prop-2-ene-1-sulfonamide
SMILESC=CCS(=O)(=O)NCCc1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C15H20FNO3S/c1-2-9-21(18,19)17-8-7-12-5-6-14(16)15(10-12)20-11-13-3-4-13/h2,5-6,10,13,17H,1,3-4,7-9,11H2
InChIKeyXXNHZZPEPIWPCG-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.26
Rot. Bonds9

About N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]prop-2-ene-1-sulfonamide

N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]prop-2-ene-1-sulfonamide (PubChem CID 134541324) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]prop-2-ene-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]prop-2-ene-1-sulfonamide
PubChem CID134541324
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC NameN-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]prop-2-ene-1-sulfonamide
SMILESC=CCS(=O)(=O)NCCc1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C15H20FNO3S/c1-2-9-21(18,19)17-8-7-12-5-6-14(16)15(10-12)20-11-13-3-4-13/h2,5-6,10,13,17H,1,3-4,7-9,11H2
InChIKeyXXNHZZPEPIWPCG-UHFFFAOYSA-N
XLogP2.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]prop-2-ene-1-sulfonamide?
The IUPAC name of N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]prop-2-ene-1-sulfonamide (CID 134541324) is N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]prop-2-ene-1-sulfonamide.
What is the SMILES notation for N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]prop-2-ene-1-sulfonamide?
The canonical SMILES for N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]prop-2-ene-1-sulfonamide is C=CCS(=O)(=O)NCCc1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]prop-2-ene-1-sulfonamide?
The InChIKey is XXNHZZPEPIWPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3S/c1-2-9-21(18,19)17-8-7-12-5-6-14(16)15(10-12)20-11-13-3-4-13/h2,5-6,10,13,17H,1,3-4,7-9,11H2.
What are the key properties of N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]prop-2-ene-1-sulfonamide?
N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]prop-2-ene-1-sulfonamide has a molecular weight of 313.39 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]prop-2-ene-1-sulfonamide is sourced from PubChem (CID 134541324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).