N-(4-cyclopentylsulfanylphenyl)-2-nitrobenzamide

C18H18N2O3S — CID 37400579

IUPACN-(4-cyclopentylsulfanylphenyl)-2-nitrobenzamide
SMILESO=C(Nc1ccc(SC2CCCC2)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O3S/c21-18(16-7-3-4-8-17(16)20(22)23)19-13-9-11-15(12-10-13)24-14-5-1-2-6-14/h3-4,7-12,14H,1-2,5-6H2,(H,19,21)
InChIKeyJVMMEPSXBGTAQM-UHFFFAOYSA-N
MW342.42 g/mol
LogP4.88
Rot. Bonds5

About N-(4-cyclopentylsulfanylphenyl)-2-nitrobenzamide

N-(4-cyclopentylsulfanylphenyl)-2-nitrobenzamide (PubChem CID 37400579) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-(4-cyclopentylsulfanylphenyl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(4-cyclopentylsulfanylphenyl)-2-nitrobenzamide
PubChem CID37400579
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC NameN-(4-cyclopentylsulfanylphenyl)-2-nitrobenzamide
SMILESO=C(Nc1ccc(SC2CCCC2)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O3S/c21-18(16-7-3-4-8-17(16)20(22)23)19-13-9-11-15(12-10-13)24-14-5-1-2-6-14/h3-4,7-12,14H,1-2,5-6H2,(H,19,21)
InChIKeyJVMMEPSXBGTAQM-UHFFFAOYSA-N
XLogP4.88
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-nitro-N-(4-phenylphenyl)benzamide
CID 3096329
2-nitro-N-[4-[4-[(2-nitrobenzoyl)amino]phenoxy]phenyl]benzamide
CID 2832157
1-(5-cyclopentylsulfanyl-2-nitrophenyl)ethanone
CID 104613942
N-(4-formylphenyl)-2-nitrobenzamide
CID 25179247
2-nitro-N-pyridin-4-ylbenzamide
CID 766646
N-(4-cyclopentylsulfanylphenyl)-1-oxidopyridin-1-ium-2-carboxamide
CID 60509848
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835
2-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 5181244
5-cyclohexylsulfanyl-2-nitrobenzoic acid
CID 55025041
2-nitro-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 925691
N-[4-(1,4-diazabicyclo[3.2.2]nonan-4-yl)phenyl]-2-nitrobenzamide;hydrochloride
CID 68565683
2,3-dinitro-N-phenylbenzamide
CID 18931494

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclopentylsulfanylphenyl)-2-nitrobenzamide?
The IUPAC name of N-(4-cyclopentylsulfanylphenyl)-2-nitrobenzamide (CID 37400579) is N-(4-cyclopentylsulfanylphenyl)-2-nitrobenzamide.
What is the SMILES notation for N-(4-cyclopentylsulfanylphenyl)-2-nitrobenzamide?
The canonical SMILES for N-(4-cyclopentylsulfanylphenyl)-2-nitrobenzamide is O=C(Nc1ccc(SC2CCCC2)cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(4-cyclopentylsulfanylphenyl)-2-nitrobenzamide?
The InChIKey is JVMMEPSXBGTAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c21-18(16-7-3-4-8-17(16)20(22)23)19-13-9-11-15(12-10-13)24-14-5-1-2-6-14/h3-4,7-12,14H,1-2,5-6H2,(H,19,21).
What are the key properties of N-(4-cyclopentylsulfanylphenyl)-2-nitrobenzamide?
N-(4-cyclopentylsulfanylphenyl)-2-nitrobenzamide has a molecular weight of 342.42 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclopentylsulfanylphenyl)-2-nitrobenzamide is sourced from PubChem (CID 37400579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).