4-(3-chlorophenyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]oxane-4-carboxamide

C21H23ClFNO2S — CID 55996291

IUPAC4-(3-chlorophenyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]oxane-4-carboxamide
SMILESO=C(NCCCSc1ccc(F)cc1)C1(c2cccc(Cl)c2)CCOCC1
InChIInChI=1S/C21H23ClFNO2S/c22-17-4-1-3-16(15-17)21(9-12-26-13-10-21)20(25)24-11-2-14-27-19-7-5-18(23)6-8-19/h1,3-8,15H,2,9-14H2,(H,24,25)
InChIKeyKOQQRVZOOGMAKG-UHFFFAOYSA-N
MW407.94 g/mol
LogP4.83
Rot. Bonds7

About 4-(3-chlorophenyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]oxane-4-carboxamide

4-(3-chlorophenyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]oxane-4-carboxamide (PubChem CID 55996291) has the molecular formula C21H23ClFNO2S and a molecular weight of 407.94 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]oxane-4-carboxamide
PubChem CID55996291
Molecular FormulaC21H23ClFNO2S
Molecular Weight407.94 g/mol
Exact Mass407.11
IUPAC Name4-(3-chlorophenyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]oxane-4-carboxamide
SMILESO=C(NCCCSc1ccc(F)cc1)C1(c2cccc(Cl)c2)CCOCC1
InChIInChI=1S/C21H23ClFNO2S/c22-17-4-1-3-16(15-17)21(9-12-26-13-10-21)20(25)24-11-2-14-27-19-7-5-18(23)6-8-19/h1,3-8,15H,2,9-14H2,(H,24,25)
InChIKeyKOQQRVZOOGMAKG-UHFFFAOYSA-N
XLogP4.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542936
4-(3-chlorophenyl)-N-(2-pyrrolidin-3-ylethyl)oxane-4-carboxamide
CID 119537652
4-(3-chlorophenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]oxane-4-carboxamide
CID 60566039
N-[2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-4-(3-fluorophenyl)oxane-4-carboxamide
CID 46979917
1-(3-chlorophenyl)-N-(5-hydroxypentyl)cyclobutane-1-carboxamide
CID 107318994
4-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]butanoic acid
CID 119128032
1-(3-chlorophenyl)-N-(3-hydroxypropyl)cyclohexane-1-carboxamide
CID 78857739
4-(3-chlorophenyl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]oxane-4-carboxamide
CID 75395579
1-amino-N-[3-(4-fluorophenyl)sulfanylpropyl]cyclopentane-1-carboxamide
CID 119268295
N-(2-aminoethyl)-1-(3-chlorophenyl)cyclopropane-1-carboxamide
CID 110464710
5-[[1-(3-chlorophenyl)cyclobutanecarbonyl]amino]pentanoic acid
CID 62032503
4-[[1-(3-chlorophenyl)cyclobutanecarbonyl]amino]butanoic acid
CID 43355005

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]oxane-4-carboxamide?
The IUPAC name of 4-(3-chlorophenyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]oxane-4-carboxamide (CID 55996291) is 4-(3-chlorophenyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(3-chlorophenyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]oxane-4-carboxamide?
The canonical SMILES for 4-(3-chlorophenyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]oxane-4-carboxamide is O=C(NCCCSc1ccc(F)cc1)C1(c2cccc(Cl)c2)CCOCC1.
What is the InChIKey of 4-(3-chlorophenyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]oxane-4-carboxamide?
The InChIKey is KOQQRVZOOGMAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFNO2S/c22-17-4-1-3-16(15-17)21(9-12-26-13-10-21)20(25)24-11-2-14-27-19-7-5-18(23)6-8-19/h1,3-8,15H,2,9-14H2,(H,24,25).
What are the key properties of 4-(3-chlorophenyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]oxane-4-carboxamide?
4-(3-chlorophenyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]oxane-4-carboxamide has a molecular weight of 407.94 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]oxane-4-carboxamide is sourced from PubChem (CID 55996291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).