N-ethyl-3-(4-hydroxybutan-2-ylsulfanyl)-4-nitrobenzamide

C13H18N2O4S — CID 82988346

IUPACN-ethyl-3-(4-hydroxybutan-2-ylsulfanyl)-4-nitrobenzamide
SMILESCCNC(=O)c1ccc([N+](=O)[O-])c(SC(C)CCO)c1
InChIInChI=1S/C13H18N2O4S/c1-3-14-13(17)10-4-5-11(15(18)19)12(8-10)20-9(2)6-7-16/h4-5,8-9,16H,3,6-7H2,1-2H3,(H,14,17)
InChIKeyIICIIIDAMJFMDV-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.21
Rot. Bonds7

About N-ethyl-3-(4-hydroxybutan-2-ylsulfanyl)-4-nitrobenzamide

N-ethyl-3-(4-hydroxybutan-2-ylsulfanyl)-4-nitrobenzamide (PubChem CID 82988346) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is N-ethyl-3-(4-hydroxybutan-2-ylsulfanyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-ethyl-3-(4-hydroxybutan-2-ylsulfanyl)-4-nitrobenzamide
PubChem CID82988346
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC NameN-ethyl-3-(4-hydroxybutan-2-ylsulfanyl)-4-nitrobenzamide
SMILESCCNC(=O)c1ccc([N+](=O)[O-])c(SC(C)CCO)c1
InChIInChI=1S/C13H18N2O4S/c1-3-14-13(17)10-4-5-11(15(18)19)12(8-10)20-9(2)6-7-16/h4-5,8-9,16H,3,6-7H2,1-2H3,(H,14,17)
InChIKeyIICIIIDAMJFMDV-UHFFFAOYSA-N
XLogP2.21
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(ethylcarbamoyl)-2-nitrophenyl]sulfanylpropanoic acid
CID 82988613
3-amino-N-ethyl-4-(4-hydroxybutan-2-ylsulfanyl)benzamide
CID 83000510
3-(2,3-dihydroxypropylsulfanyl)-N-ethyl-4-nitrobenzamide
CID 82988484
2-[5-(ethylcarbamoyl)-2-nitroanilino]propanoic acid
CID 82988342
N-ethyl-3-[2-hydroxyethyl(propan-2-yl)amino]-4-nitrobenzamide
CID 82990338
3-(1,3-dihydroxypropan-2-ylamino)-N-ethyl-4-nitrobenzamide
CID 82988820
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
N-ethyl-3-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-nitrobenzamide
CID 82990089
N-ethyl-3-(3-hydroxybutylamino)-4-nitrobenzamide
CID 82988616
N-ethyl-3-[2-hydroxyethyl(methyl)amino]-4-nitrobenzamide
CID 82988822
N-[(2R)-2-(2-hydroxyethyl)pentyl]-3-methyl-4-nitrobenzamide
CID 96525519
N-ethyl-3-(2-methylpentan-3-ylamino)-4-nitrobenzamide
CID 82989839

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(4-hydroxybutan-2-ylsulfanyl)-4-nitrobenzamide?
The IUPAC name of N-ethyl-3-(4-hydroxybutan-2-ylsulfanyl)-4-nitrobenzamide (CID 82988346) is N-ethyl-3-(4-hydroxybutan-2-ylsulfanyl)-4-nitrobenzamide.
What is the SMILES notation for N-ethyl-3-(4-hydroxybutan-2-ylsulfanyl)-4-nitrobenzamide?
The canonical SMILES for N-ethyl-3-(4-hydroxybutan-2-ylsulfanyl)-4-nitrobenzamide is CCNC(=O)c1ccc([N+](=O)[O-])c(SC(C)CCO)c1.
What is the InChIKey of N-ethyl-3-(4-hydroxybutan-2-ylsulfanyl)-4-nitrobenzamide?
The InChIKey is IICIIIDAMJFMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-3-14-13(17)10-4-5-11(15(18)19)12(8-10)20-9(2)6-7-16/h4-5,8-9,16H,3,6-7H2,1-2H3,(H,14,17).
What are the key properties of N-ethyl-3-(4-hydroxybutan-2-ylsulfanyl)-4-nitrobenzamide?
N-ethyl-3-(4-hydroxybutan-2-ylsulfanyl)-4-nitrobenzamide has a molecular weight of 298.36 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(4-hydroxybutan-2-ylsulfanyl)-4-nitrobenzamide is sourced from PubChem (CID 82988346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).