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

C20H22ClN3O3S — CID 4547199

IUPAC4-(2-chlorophenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
SMILESCCN1CCCC1CNC(=O)c1ccc(Sc2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22ClN3O3S/c1-2-23-11-5-6-15(23)13-22-20(25)14-9-10-19(17(12-14)24(26)27)28-18-8-4-3-7-16(18)21/h3-4,7-10,12,15H,2,5-6,11,13H2,1H3,(H,22,25)
InChIKeyJVIVUSCHJWLOEZ-UHFFFAOYSA-N
MW419.93 g/mol
LogP4.61
Rot. Bonds7

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

4-(2-chlorophenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide (PubChem CID 4547199) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is 4-(2-chlorophenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
PubChem CID4547199
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC Name4-(2-chlorophenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
SMILESCCN1CCCC1CNC(=O)c1ccc(Sc2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22ClN3O3S/c1-2-23-11-5-6-15(23)13-22-20(25)14-9-10-19(17(12-14)24(26)27)28-18-8-4-3-7-16(18)21/h3-4,7-10,12,15H,2,5-6,11,13H2,1H3,(H,22,25)
InChIKeyJVIVUSCHJWLOEZ-UHFFFAOYSA-N
XLogP4.61
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 54.61
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 4-(2-chlorophenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-(2-chlorophenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide (CID 4547199) is 4-(2-chlorophenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(2-chlorophenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-(2-chlorophenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide is CCN1CCCC1CNC(=O)c1ccc(Sc2ccccc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-chlorophenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide?
The InChIKey is JVIVUSCHJWLOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-2-23-11-5-6-15(23)13-22-20(25)14-9-10-19(17(12-14)24(26)27)28-18-8-4-3-7-16(18)21/h3-4,7-10,12,15H,2,5-6,11,13H2,1H3,(H,22,25).
What are the key properties of 4-(2-chlorophenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide?
4-(2-chlorophenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide has a molecular weight of 419.93 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 4547199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).