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

C20H23ClN3O3S+ — CID 4095316

IUPAC4-(3-chlorophenyl)sulfanyl-N-[(2-ethylpyrrolidin-1-ium-1-yl)methyl]-3-nitrobenzamide
SMILESCCC1CCC[NH+]1CNC(=O)c1ccc(Sc2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22ClN3O3S/c1-2-16-6-4-10-23(16)13-22-20(25)14-8-9-19(18(11-14)24(26)27)28-17-7-3-5-15(21)12-17/h3,5,7-9,11-12,16H,2,4,6,10,13H2,1H3,(H,22,25)/p+1
InChIKeySOMDZLGJUATFOI-UHFFFAOYSA-O
MW420.94 g/mol
LogP3.54
Rot. Bonds7

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

4-(3-chlorophenyl)sulfanyl-N-[(2-ethylpyrrolidin-1-ium-1-yl)methyl]-3-nitrobenzamide (PubChem CID 4095316) has the molecular formula C20H23ClN3O3S+ and a molecular weight of 420.94 g/mol. Its IUPAC name is 4-(3-chlorophenyl)sulfanyl-N-[(2-ethylpyrrolidin-1-ium-1-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)sulfanyl-N-[(2-ethylpyrrolidin-1-ium-1-yl)methyl]-3-nitrobenzamide
PubChem CID4095316
Molecular FormulaC20H23ClN3O3S+
Molecular Weight420.94 g/mol
Exact Mass420.11
IUPAC Name4-(3-chlorophenyl)sulfanyl-N-[(2-ethylpyrrolidin-1-ium-1-yl)methyl]-3-nitrobenzamide
SMILESCCC1CCC[NH+]1CNC(=O)c1ccc(Sc2cccc(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22ClN3O3S/c1-2-16-6-4-10-23(16)13-22-20(25)14-8-9-19(18(11-14)24(26)27)28-17-7-3-5-15(21)12-17/h3,5,7-9,11-12,16H,2,4,6,10,13H2,1H3,(H,22,25)/p+1
InChIKeySOMDZLGJUATFOI-UHFFFAOYSA-O
XLogP3.54
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 53.54
H-Bond Donors ≤ 52
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

4-(3-chlorophenyl)sulfanyl-N,N-diethyl-3-nitrobenzamide
CID 4603028
4-(3-chlorophenyl)sulfanyl-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
CID 4088936
4-(4-chlorophenyl)sulfanyl-N-cyclopropyl-3-nitrobenzamide
CID 9165629
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-phenylsulfanylbenzamide
CID 40623896
4-(3-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
CID 129065030
4-(4-chlorophenyl)sulfanyl-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-nitrobenzamide
CID 134039139
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 129065012
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 129065031
[4-(3-chlorophenyl)sulfanyl-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 4101662
N-(2-hydroxyethyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 78783584
4-chloro-N-(3-ethylsulfanylcyclopentyl)-3-nitrobenzamide
CID 103714414
4-chloro-N-[(4-methylcyclohexyl)methyl]-3-nitrobenzamide
CID 61409750

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)sulfanyl-N-[(2-ethylpyrrolidin-1-ium-1-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-(3-chlorophenyl)sulfanyl-N-[(2-ethylpyrrolidin-1-ium-1-yl)methyl]-3-nitrobenzamide (CID 4095316) is 4-(3-chlorophenyl)sulfanyl-N-[(2-ethylpyrrolidin-1-ium-1-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(3-chlorophenyl)sulfanyl-N-[(2-ethylpyrrolidin-1-ium-1-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-(3-chlorophenyl)sulfanyl-N-[(2-ethylpyrrolidin-1-ium-1-yl)methyl]-3-nitrobenzamide is CCC1CCC[NH+]1CNC(=O)c1ccc(Sc2cccc(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-chlorophenyl)sulfanyl-N-[(2-ethylpyrrolidin-1-ium-1-yl)methyl]-3-nitrobenzamide?
The InChIKey is SOMDZLGJUATFOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22ClN3O3S/c1-2-16-6-4-10-23(16)13-22-20(25)14-8-9-19(18(11-14)24(26)27)28-17-7-3-5-15(21)12-17/h3,5,7-9,11-12,16H,2,4,6,10,13H2,1H3,(H,22,25)/p+1.
What are the key properties of 4-(3-chlorophenyl)sulfanyl-N-[(2-ethylpyrrolidin-1-ium-1-yl)methyl]-3-nitrobenzamide?
4-(3-chlorophenyl)sulfanyl-N-[(2-ethylpyrrolidin-1-ium-1-yl)methyl]-3-nitrobenzamide has a molecular weight of 420.94 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)sulfanyl-N-[(2-ethylpyrrolidin-1-ium-1-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 4095316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).