2-[2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]ethylsulfanyl]acetic acid

C16H20ClNO4S — CID 119242729

IUPAC2-[2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)C1(c2ccccc2Cl)CCOCC1
InChIInChI=1S/C16H20ClNO4S/c17-13-4-2-1-3-12(13)16(5-8-22-9-6-16)15(21)18-7-10-23-11-14(19)20/h1-4H,5-11H2,(H,18,21)(H,19,20)
InChIKeyHINPXBZALPMGPK-UHFFFAOYSA-N
MW357.86 g/mol
LogP2.32
Rot. Bonds7

About 2-[2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]ethylsulfanyl]acetic acid

2-[2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119242729) has the molecular formula C16H20ClNO4S and a molecular weight of 357.86 g/mol. Its IUPAC name is 2-[2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]ethylsulfanyl]acetic acid
PubChem CID119242729
Molecular FormulaC16H20ClNO4S
Molecular Weight357.86 g/mol
Exact Mass357.08
IUPAC Name2-[2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)C1(c2ccccc2Cl)CCOCC1
InChIInChI=1S/C16H20ClNO4S/c17-13-4-2-1-3-12(13)16(5-8-22-9-6-16)15(21)18-7-10-23-11-14(19)20/h1-4H,5-11H2,(H,18,21)(H,19,20)
InChIKeyHINPXBZALPMGPK-UHFFFAOYSA-N
XLogP2.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.86
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542025
N-(2-amino-2-methylpropyl)-4-(2-chlorophenyl)oxane-4-carboxamide
CID 119628865
3-[[4-(2-methylphenyl)oxane-4-carbonyl]amino]propanoic acid
CID 119351197
(2S)-2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]propanoic acid
CID 119238677
5-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]-2-methylbenzoic acid
CID 119255383
4-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]oxane-4-carboxamide
CID 86897624
4-(2-chlorophenyl)-N-(piperidin-3-ylmethyl)oxane-4-carboxamide
CID 119462852
4-(2-chlorophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxane-4-carboxamide
CID 86897366
2-[2-[(1-methyl-3,4-dihydro-2H-naphthalene-1-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242345
2-[1-[4-(2-chlorophenyl)oxane-4-carbonyl]piperidin-4-yl]acetic acid
CID 119178898
4-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]-2-methylbenzoic acid
CID 119240489
N-[3-(butanoylamino)phenyl]-4-(2-chlorophenyl)oxane-4-carboxamide
CID 86897484

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]ethylsulfanyl]acetic acid (CID 119242729) is 2-[2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)C1(c2ccccc2Cl)CCOCC1.
What is the InChIKey of 2-[2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is HINPXBZALPMGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4S/c17-13-4-2-1-3-12(13)16(5-8-22-9-6-16)15(21)18-7-10-23-11-14(19)20/h1-4H,5-11H2,(H,18,21)(H,19,20).
What are the key properties of 2-[2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 357.86 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(2-chlorophenyl)oxane-4-carbonyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).