N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfanyl-3-nitrobenzamide

C21H25N3O4S — CID 112763554

IUPACN-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfanyl-3-nitrobenzamide
SMILESCOc1ccccc1C(CNC(=O)c1ccc(SC)c([N+](=O)[O-])c1)N1CCCC1
InChIInChI=1S/C21H25N3O4S/c1-28-19-8-4-3-7-16(19)18(23-11-5-6-12-23)14-22-21(25)15-9-10-20(29-2)17(13-15)24(26)27/h3-4,7-10,13,18H,5-6,11-12,14H2,1-2H3,(H,22,25)
InChIKeyAIJHLQPROQORQU-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.89
Rot. Bonds8

About N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfanyl-3-nitrobenzamide

N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfanyl-3-nitrobenzamide (PubChem CID 112763554) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfanyl-3-nitrobenzamide
PubChem CID112763554
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfanyl-3-nitrobenzamide
SMILESCOc1ccccc1C(CNC(=O)c1ccc(SC)c([N+](=O)[O-])c1)N1CCCC1
InChIInChI=1S/C21H25N3O4S/c1-28-19-8-4-3-7-16(19)18(23-11-5-6-12-23)14-22-21(25)15-9-10-20(29-2)17(13-15)24(26)27/h3-4,7-10,13,18H,5-6,11-12,14H2,1-2H3,(H,22,25)
InChIKeyAIJHLQPROQORQU-UHFFFAOYSA-N
XLogP3.89
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylbenzamide
CID 43044899
3-methoxy-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-4-methylbenzamide
CID 60533969
3-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43006303
2-amino-5-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
CID 55821053
methyl 4-[[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]carbamoyl]benzoate
CID 60533855
3-chloro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 46422201
4-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
CID 55347845
4-methyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
CID 8701633
N-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41187538
3-methoxy-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-4-prop-2-enoxybenzamide
CID 55950107
N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]furan-3-carboxamide
CID 30522983
N-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 95570380

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfanyl-3-nitrobenzamide?
The IUPAC name of N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfanyl-3-nitrobenzamide (CID 112763554) is N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfanyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfanyl-3-nitrobenzamide is COc1ccccc1C(CNC(=O)c1ccc(SC)c([N+](=O)[O-])c1)N1CCCC1.
What is the InChIKey of N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfanyl-3-nitrobenzamide?
The InChIKey is AIJHLQPROQORQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-28-19-8-4-3-7-16(19)18(23-11-5-6-12-23)14-22-21(25)15-9-10-20(29-2)17(13-15)24(26)27/h3-4,7-10,13,18H,5-6,11-12,14H2,1-2H3,(H,22,25).
What are the key properties of N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfanyl-3-nitrobenzamide?
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfanyl-3-nitrobenzamide has a molecular weight of 415.52 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfanyl-3-nitrobenzamide is sourced from PubChem (CID 112763554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).