N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-nitrobenzamide

C13H18N2O4S — CID 103767451

IUPACN-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)NCCSCCCO
InChIInChI=1S/C13H18N2O4S/c1-10-3-4-11(15(18)19)9-12(10)13(17)14-5-8-20-7-2-6-16/h3-4,9,16H,2,5-8H2,1H3,(H,14,17)
InChIKeySGSFEDGAHYCNQW-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.75
Rot. Bonds8

About N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-nitrobenzamide

N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-nitrobenzamide (PubChem CID 103767451) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-nitrobenzamide
PubChem CID103767451
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)NCCSCCCO
InChIInChI=1S/C13H18N2O4S/c1-10-3-4-11(15(18)19)9-12(10)13(17)14-5-8-20-7-2-6-16/h3-4,9,16H,2,5-8H2,1H3,(H,14,17)
InChIKeySGSFEDGAHYCNQW-UHFFFAOYSA-N
XLogP1.75
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-methylsulfonylbenzamide
CID 103800664
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-2-nitrobenzamide
CID 103767357
2-methyl-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride
CID 119430057
N-(4-bromopentyl)-2-methyl-5-nitrobenzamide
CID 106130549
N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide
CID 103767342
2-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 43808767
N-(2-chloropropyl)-2-methyl-5-nitrobenzamide
CID 114296579
N-(5-chloro-4-methylpentyl)-2-methyl-5-nitrobenzamide
CID 106156713
N-(2-aminopropyl)-2-methyl-5-nitrobenzamide
CID 63732523
2-amino-5-hydroxy-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 106308498
2,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-nitrobenzamide
CID 106305789
2-amino-N-(3-methylsulfanylpropyl)-5-nitrobenzamide
CID 63961663

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-nitrobenzamide?
The IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-nitrobenzamide (CID 103767451) is N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-nitrobenzamide.
What is the SMILES notation for N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-nitrobenzamide?
The canonical SMILES for N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-nitrobenzamide is Cc1ccc([N+](=O)[O-])cc1C(=O)NCCSCCCO.
What is the InChIKey of N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-nitrobenzamide?
The InChIKey is SGSFEDGAHYCNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-10-3-4-11(15(18)19)9-12(10)13(17)14-5-8-20-7-2-6-16/h3-4,9,16H,2,5-8H2,1H3,(H,14,17).
What are the key properties of N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-nitrobenzamide?
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-nitrobenzamide has a molecular weight of 298.36 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-nitrobenzamide is sourced from PubChem (CID 103767451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).