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

C16H22FNO3S — CID 134548940

IUPACN-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]but-3-ene-1-sulfonamide
SMILESC=CCCS(=O)(=O)NCCc1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C16H22FNO3S/c1-2-3-10-22(19,20)18-9-8-13-6-7-15(17)16(11-13)21-12-14-4-5-14/h2,6-7,11,14,18H,1,3-5,8-10,12H2
InChIKeyLLCZICLKSMRAMN-UHFFFAOYSA-N
MW327.42 g/mol
LogP2.65
Rot. Bonds10

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

N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]but-3-ene-1-sulfonamide (PubChem CID 134548940) has the molecular formula C16H22FNO3S and a molecular weight of 327.42 g/mol. Its IUPAC name is N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]but-3-ene-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]but-3-ene-1-sulfonamide
PubChem CID134548940
Molecular FormulaC16H22FNO3S
Molecular Weight327.42 g/mol
Exact Mass327.13
IUPAC NameN-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]but-3-ene-1-sulfonamide
SMILESC=CCCS(=O)(=O)NCCc1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C16H22FNO3S/c1-2-3-10-22(19,20)18-9-8-13-6-7-15(17)16(11-13)21-12-14-4-5-14/h2,6-7,11,14,18H,1,3-5,8-10,12H2
InChIKeyLLCZICLKSMRAMN-UHFFFAOYSA-N
XLogP2.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.65
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]but-3-ene-1-sulfonamide?
The IUPAC name of N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]but-3-ene-1-sulfonamide (CID 134548940) is N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]but-3-ene-1-sulfonamide.
What is the SMILES notation for N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]but-3-ene-1-sulfonamide?
The canonical SMILES for N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]but-3-ene-1-sulfonamide is C=CCCS(=O)(=O)NCCc1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]but-3-ene-1-sulfonamide?
The InChIKey is LLCZICLKSMRAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3S/c1-2-3-10-22(19,20)18-9-8-13-6-7-15(17)16(11-13)21-12-14-4-5-14/h2,6-7,11,14,18H,1,3-5,8-10,12H2.
What are the key properties of N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]but-3-ene-1-sulfonamide?
N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]but-3-ene-1-sulfonamide has a molecular weight of 327.42 g/mol, XLogP of 2.65, 10 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]but-3-ene-1-sulfonamide is sourced from PubChem (CID 134548940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).