4-chloro-N-(3-ethylsulfanylcyclopentyl)-3-nitrobenzamide

C14H17ClN2O3S — CID 103714414

IUPAC4-chloro-N-(3-ethylsulfanylcyclopentyl)-3-nitrobenzamide
SMILESCCSC1CCC(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H17ClN2O3S/c1-2-21-11-5-4-10(8-11)16-14(18)9-3-6-12(15)13(7-9)17(19)20/h3,6-7,10-11H,2,4-5,8H2,1H3,(H,16,18)
InChIKeyFRNCUJVYIXRCLQ-UHFFFAOYSA-N
MW328.82 g/mol
LogP3.65
Rot. Bonds5

About 4-chloro-N-(3-ethylsulfanylcyclopentyl)-3-nitrobenzamide

4-chloro-N-(3-ethylsulfanylcyclopentyl)-3-nitrobenzamide (PubChem CID 103714414) has the molecular formula C14H17ClN2O3S and a molecular weight of 328.82 g/mol. Its IUPAC name is 4-chloro-N-(3-ethylsulfanylcyclopentyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(3-ethylsulfanylcyclopentyl)-3-nitrobenzamide
PubChem CID103714414
Molecular FormulaC14H17ClN2O3S
Molecular Weight328.82 g/mol
Exact Mass328.06
IUPAC Name4-chloro-N-(3-ethylsulfanylcyclopentyl)-3-nitrobenzamide
SMILESCCSC1CCC(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H17ClN2O3S/c1-2-21-11-5-4-10(8-11)16-14(18)9-3-6-12(15)13(7-9)17(19)20/h3,6-7,10-11H,2,4-5,8H2,1H3,(H,16,18)
InChIKeyFRNCUJVYIXRCLQ-UHFFFAOYSA-N
XLogP3.65
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 53.65
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

N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine
CID 103702417
4-chloro-N-cyclobutyl-3-nitrobenzamide
CID 62415356
6-chloro-N-(3-ethylsulfanylcyclopentyl)pyridine-3-carboxamide
CID 103709555
4-amino-N-(3-methylsulfanylcyclopentyl)-3-nitrobenzamide
CID 103708443
N-(3-ethylsulfanylcyclopentyl)-4-fluorobenzamide
CID 113245262
4-chloro-N-[2-[(4-chloro-3-nitrobenzoyl)amino]cyclohexyl]-3-nitrobenzamide
CID 3385359
4-chloro-3-nitrobenzohydrazide
CID 3704353
2-(ethylamino)-N-(3-ethylsulfanylcyclopentyl)pyridine-4-carboxamide
CID 103738205
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
4-amino-N-(3-methylcyclopentyl)-3-nitrobenzamide
CID 114540566
3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine
CID 103926221
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-methylsulfanyl-3-nitrobenzamide
CID 119458125

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-ethylsulfanylcyclopentyl)-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-(3-ethylsulfanylcyclopentyl)-3-nitrobenzamide (CID 103714414) is 4-chloro-N-(3-ethylsulfanylcyclopentyl)-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(3-ethylsulfanylcyclopentyl)-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(3-ethylsulfanylcyclopentyl)-3-nitrobenzamide is CCSC1CCC(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 4-chloro-N-(3-ethylsulfanylcyclopentyl)-3-nitrobenzamide?
The InChIKey is FRNCUJVYIXRCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3S/c1-2-21-11-5-4-10(8-11)16-14(18)9-3-6-12(15)13(7-9)17(19)20/h3,6-7,10-11H,2,4-5,8H2,1H3,(H,16,18).
What are the key properties of 4-chloro-N-(3-ethylsulfanylcyclopentyl)-3-nitrobenzamide?
4-chloro-N-(3-ethylsulfanylcyclopentyl)-3-nitrobenzamide has a molecular weight of 328.82 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-ethylsulfanylcyclopentyl)-3-nitrobenzamide is sourced from PubChem (CID 103714414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).