N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-nitrophenoxy)acetamide

C13H18N2O5S — CID 103767321

IUPACN-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-nitrophenoxy)acetamide
SMILESO=C(COc1cccc([N+](=O)[O-])c1)NCCSCCCO
InChIInChI=1S/C13H18N2O5S/c16-6-2-7-21-8-5-14-13(17)10-20-12-4-1-3-11(9-12)15(18)19/h1,3-4,9,16H,2,5-8,10H2,(H,14,17)
InChIKeyGYPGSFJJTXANRW-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.21
Rot. Bonds10

About N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-nitrophenoxy)acetamide

N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-nitrophenoxy)acetamide (PubChem CID 103767321) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-nitrophenoxy)acetamide
PubChem CID103767321
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-nitrophenoxy)acetamide
SMILESO=C(COc1cccc([N+](=O)[O-])c1)NCCSCCCO
InChIInChI=1S/C13H18N2O5S/c16-6-2-7-21-8-5-14-13(17)10-20-12-4-1-3-11(9-12)15(18)19/h1,3-4,9,16H,2,5-8,10H2,(H,14,17)
InChIKeyGYPGSFJJTXANRW-UHFFFAOYSA-N
XLogP1.21
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-4-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid
CID 107832577
N-[3-(cyclopropylmethoxy)propyl]-2-(3-nitrophenoxy)acetamide
CID 46408206
2-chloro-N-[2-[[2-(3-nitrophenoxy)acetyl]amino]ethyl]benzamide
CID 55659202
N-(3-hydroxypropyl)-2-(4-nitrophenoxy)acetamide
CID 43391408
2-(2,6-dimethylphenoxy)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide
CID 103767552
N-[(2R)-3-methylbutan-2-yl]-2-(3-nitrophenoxy)acetamide
CID 7865052
N-(6-hydroxyhexyl)-2-(4-nitrophenoxy)acetamide
CID 103919606
N-(1-hydroxy-2-methylpropan-2-yl)-2-(3-nitrophenoxy)acetamide
CID 43500706
N-cyclopropyl-2-(3-nitrophenoxy)acetamide
CID 7865440
N-(2-hydroxy-4-methylpentyl)-2-(3-nitrophenoxy)acetamide
CID 103771368
N-(1-hydroxypentan-3-yl)-2-(3-nitrophenoxy)acetamide
CID 115735196
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-(3-nitrophenoxy)acetamide
CID 8587220

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-nitrophenoxy)acetamide?
The IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-nitrophenoxy)acetamide (CID 103767321) is N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-nitrophenoxy)acetamide.
What is the SMILES notation for N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-nitrophenoxy)acetamide?
The canonical SMILES for N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-nitrophenoxy)acetamide is O=C(COc1cccc([N+](=O)[O-])c1)NCCSCCCO.
What is the InChIKey of N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-nitrophenoxy)acetamide?
The InChIKey is GYPGSFJJTXANRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c16-6-2-7-21-8-5-14-13(17)10-20-12-4-1-3-11(9-12)15(18)19/h1,3-4,9,16H,2,5-8,10H2,(H,14,17).
What are the key properties of N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-nitrophenoxy)acetamide?
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-nitrophenoxy)acetamide has a molecular weight of 314.36 g/mol, XLogP of 1.21, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-nitrophenoxy)acetamide is sourced from PubChem (CID 103767321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).