2-(4-amino-3-fluorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide

C16H21FN2OS — CID 79130783

IUPAC2-(4-amino-3-fluorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESNc1ccc(SCC(=O)NCCC2=CCCCC2)cc1F
InChIInChI=1S/C16H21FN2OS/c17-14-10-13(6-7-15(14)18)21-11-16(20)19-9-8-12-4-2-1-3-5-12/h4,6-7,10H,1-3,5,8-9,11,18H2,(H,19,20)
InChIKeyKNXAWTLWFVKMEM-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.51
Rot. Bonds6

About 2-(4-amino-3-fluorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide

2-(4-amino-3-fluorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide (PubChem CID 79130783) has the molecular formula C16H21FN2OS and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-(4-amino-3-fluorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-amino-3-fluorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
PubChem CID79130783
Molecular FormulaC16H21FN2OS
Molecular Weight308.42 g/mol
Exact Mass308.14
IUPAC Name2-(4-amino-3-fluorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESNc1ccc(SCC(=O)NCCC2=CCCCC2)cc1F
InChIInChI=1S/C16H21FN2OS/c17-14-10-13(6-7-15(14)18)21-11-16(20)19-9-8-12-4-2-1-3-5-12/h4,6-7,10H,1-3,5,8-9,11,18H2,(H,19,20)
InChIKeyKNXAWTLWFVKMEM-UHFFFAOYSA-N
XLogP3.51
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 958817
2-(2-amino-5-methylphenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 79128805
2-[(3-amino-2-pyridinyl)sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 43300568
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 30401199
2-(4-amino-3-fluorophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 79141742
2-(4-amino-3-fluorophenyl)sulfanyl-N-(methylcarbamoyl)acetamide
CID 79140915
2-amino-N-[2-(cyclohexen-1-yl)ethyl]-4-fluorobenzamide
CID 62072440
2-(4-chloro-3-fluoroanilino)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 55898788
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]sulfanylacetamide
CID 46392397
N-[2-(cyclohexen-1-yl)ethyl]-2-iodoacetamide
CID 64788173
ethyl 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylacetate
CID 78760493
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] carbamimidothioate
CID 60641947

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-fluorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The IUPAC name of 2-(4-amino-3-fluorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide (CID 79130783) is 2-(4-amino-3-fluorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-(4-amino-3-fluorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The canonical SMILES for 2-(4-amino-3-fluorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide is Nc1ccc(SCC(=O)NCCC2=CCCCC2)cc1F.
What is the InChIKey of 2-(4-amino-3-fluorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The InChIKey is KNXAWTLWFVKMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2OS/c17-14-10-13(6-7-15(14)18)21-11-16(20)19-9-8-12-4-2-1-3-5-12/h4,6-7,10H,1-3,5,8-9,11,18H2,(H,19,20).
What are the key properties of 2-(4-amino-3-fluorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
2-(4-amino-3-fluorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide has a molecular weight of 308.42 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-fluorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide is sourced from PubChem (CID 79130783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).