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

C21H25N3O3S — CID 129065012

IUPACN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
SMILESCCN1CCC[C@H]1CNC(=O)c1ccc(Sc2ccc(C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O3S/c1-3-23-12-4-5-17(23)14-22-21(25)16-8-11-20(19(13-16)24(26)27)28-18-9-6-15(2)7-10-18/h6-11,13,17H,3-5,12,14H2,1-2H3,(H,22,25)/t17-/m0/s1
InChIKeyGNOATONFDHRVBH-KRWDZBQOSA-N
MW399.52 g/mol
LogP4.27
Rot. Bonds7

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

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide (PubChem CID 129065012) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
PubChem CID129065012
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
SMILESCCN1CCC[C@H]1CNC(=O)c1ccc(Sc2ccc(C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O3S/c1-3-23-12-4-5-17(23)14-22-21(25)16-8-11-20(19(13-16)24(26)27)28-18-9-6-15(2)7-10-18/h6-11,13,17H,3-5,12,14H2,1-2H3,(H,22,25)/t17-/m0/s1
InChIKeyGNOATONFDHRVBH-KRWDZBQOSA-N
XLogP4.27
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.27
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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Related Compounds

N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 129065031
4-(3-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
CID 129065030
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methyl-4-nitrobenzamide
CID 84926786
3-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanylbenzamide
CID 3444820
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-fluoro-4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-fluorophenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-pyridin-2-ylsulfanylbenzamide
CID 159008081
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;hydrochloride
CID 120946958
N-(2-hydroxyethyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 78783584
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methoxyphenyl)sulfinyl-3-nitrobenzamide
CID 129065076
(2S)-1-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119365578
4-(2-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;4-(3-chloro-5-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-methoxyphenyl)sulfanyl-3-nitrobenzamide;bis(N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide);N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-quinolin-2-ylsulfanylbenzamide
CID 161000953
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-iodobenzamide
CID 8839724
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide?
The IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide (CID 129065012) is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide?
The canonical SMILES for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide is CCN1CCC[C@H]1CNC(=O)c1ccc(Sc2ccc(C)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide?
The InChIKey is GNOATONFDHRVBH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-3-23-12-4-5-17(23)14-22-21(25)16-8-11-20(19(13-16)24(26)27)28-18-9-6-15(2)7-10-18/h6-11,13,17H,3-5,12,14H2,1-2H3,(H,22,25)/t17-/m0/s1.
What are the key properties of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide?
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide has a molecular weight of 399.52 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 129065012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).