N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide

C20H22FN3O3S — CID 4095323

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide
SMILESCCN1CCCC1CNC(=O)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22FN3O3S/c1-2-23-11-3-4-16(23)13-22-20(25)14-5-10-19(18(12-14)24(26)27)28-17-8-6-15(21)7-9-17/h5-10,12,16H,2-4,11,13H2,1H3,(H,22,25)
InChIKeyGZCSXOWBKZYAOQ-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.10
Rot. Bonds7

About N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide

N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide (PubChem CID 4095323) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide
PubChem CID4095323
Molecular FormulaC20H22FN3O3S
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide
SMILESCCN1CCCC1CNC(=O)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22FN3O3S/c1-2-23-11-3-4-16(23)13-22-20(25)14-5-10-19(18(12-14)24(26)27)28-17-8-6-15(21)7-9-17/h5-10,12,16H,2-4,11,13H2,1H3,(H,22,25)
InChIKeyGZCSXOWBKZYAOQ-UHFFFAOYSA-N
XLogP4.10
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide (CID 4095323) is N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide is CCN1CCCC1CNC(=O)c1ccc(Sc2ccc(F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide?
The InChIKey is GZCSXOWBKZYAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c1-2-23-11-3-4-16(23)13-22-20(25)14-5-10-19(18(12-14)24(26)27)28-17-8-6-15(21)7-9-17/h5-10,12,16H,2-4,11,13H2,1H3,(H,22,25).
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide?
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide has a molecular weight of 403.48 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 4095323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).