N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methoxy-4-nitrobenzamide

C13H18N2O5S — CID 103800936

IUPACN-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methoxy-4-nitrobenzamide
SMILESCOc1cc(C(=O)NCCSCCCO)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5S/c1-20-12-9-10(3-4-11(12)15(18)19)13(17)14-5-8-21-7-2-6-16/h3-4,9,16H,2,5-8H2,1H3,(H,14,17)
InChIKeyJUGHDBYGCWUWPN-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.45
Rot. Bonds9

About N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methoxy-4-nitrobenzamide

N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methoxy-4-nitrobenzamide (PubChem CID 103800936) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methoxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methoxy-4-nitrobenzamide
PubChem CID103800936
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methoxy-4-nitrobenzamide
SMILESCOc1cc(C(=O)NCCSCCCO)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5S/c1-20-12-9-10(3-4-11(12)15(18)19)13(17)14-5-8-21-7-2-6-16/h3-4,9,16H,2,5-8H2,1H3,(H,14,17)
InChIKeyJUGHDBYGCWUWPN-UHFFFAOYSA-N
XLogP1.45
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.45
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

N-(3-bromopropyl)-3-methoxy-4-nitrobenzamide
CID 104783553
N-hex-5-ynyl-3-methoxy-4-nitrobenzamide
CID 103757993
N-(2,3-dihydroxypropyl)-3-methoxy-4-nitrobenzamide
CID 90285139
3-methoxy-4-nitro-N-[(E)-pent-3-enyl]benzamide
CID 115628088
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide
CID 119620213
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide;hydrochloride
CID 119620212
N-(3-hydroxy-2-methylpropyl)-3-methoxy-4-nitrobenzamide
CID 115749189
N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide
CID 103767342
4-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
CID 27882704
2-methoxy-3-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 106107728
N-(3-bromo-2-methylpropyl)-3-methoxy-4-nitrobenzamide
CID 104784829
N-(3-amino-2-methylpropyl)-3-methoxy-4-nitrobenzamide;hydrochloride
CID 119997019

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methoxy-4-nitrobenzamide?
The IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methoxy-4-nitrobenzamide (CID 103800936) is N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methoxy-4-nitrobenzamide.
What is the SMILES notation for N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methoxy-4-nitrobenzamide?
The canonical SMILES for N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methoxy-4-nitrobenzamide is COc1cc(C(=O)NCCSCCCO)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methoxy-4-nitrobenzamide?
The InChIKey is JUGHDBYGCWUWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-20-12-9-10(3-4-11(12)15(18)19)13(17)14-5-8-21-7-2-6-16/h3-4,9,16H,2,5-8H2,1H3,(H,14,17).
What are the key properties of N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methoxy-4-nitrobenzamide?
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methoxy-4-nitrobenzamide has a molecular weight of 314.36 g/mol, XLogP of 1.45, 9 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]-3-methoxy-4-nitrobenzamide is sourced from PubChem (CID 103800936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).