N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methoxyphenyl)sulfinyl-3-nitrobenzamide

C21H25N3O5S — CID 129065076

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methoxyphenyl)sulfinyl-3-nitrobenzamide
SMILESCCN1CCCC1CNC(=O)c1ccc(S(=O)c2ccc(OC)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O5S/c1-3-23-12-4-5-16(23)14-22-21(25)15-6-11-20(19(13-15)24(26)27)30(28)18-9-7-17(29-2)8-10-18/h6-11,13,16H,3-5,12,14H2,1-2H3,(H,22,25)
InChIKeyKWDPXQWCRBPTLM-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.98
Rot. Bonds8

About N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methoxyphenyl)sulfinyl-3-nitrobenzamide

N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methoxyphenyl)sulfinyl-3-nitrobenzamide (PubChem CID 129065076) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methoxyphenyl)sulfinyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methoxyphenyl)sulfinyl-3-nitrobenzamide
PubChem CID129065076
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methoxyphenyl)sulfinyl-3-nitrobenzamide
SMILESCCN1CCCC1CNC(=O)c1ccc(S(=O)c2ccc(OC)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O5S/c1-3-23-12-4-5-16(23)14-22-21(25)15-6-11-20(19(13-15)24(26)27)30(28)18-9-7-17(29-2)8-10-18/h6-11,13,16H,3-5,12,14H2,1-2H3,(H,22,25)
InChIKeyKWDPXQWCRBPTLM-UHFFFAOYSA-N
XLogP2.98
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.98
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

N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methyl-4-nitrobenzamide
CID 84926786
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
3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxybenzamide
CID 16781423
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-ethylsulfonyl-2-methoxy-4-nitrobenzamide
CID 92951004
4-(3-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
CID 129065030
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide
CID 7451504
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-(2-methoxyethyl)indole-6-carboxamide
CID 97266069
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-methoxy-1H-indole-2-carboxamide
CID 97496283
N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-4-methyl-3-nitrobenzamide
CID 86955076
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methoxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide
CID 11590164
2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103732194

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methoxyphenyl)sulfinyl-3-nitrobenzamide?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methoxyphenyl)sulfinyl-3-nitrobenzamide (CID 129065076) is N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methoxyphenyl)sulfinyl-3-nitrobenzamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methoxyphenyl)sulfinyl-3-nitrobenzamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methoxyphenyl)sulfinyl-3-nitrobenzamide is CCN1CCCC1CNC(=O)c1ccc(S(=O)c2ccc(OC)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methoxyphenyl)sulfinyl-3-nitrobenzamide?
The InChIKey is KWDPXQWCRBPTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-3-23-12-4-5-16(23)14-22-21(25)15-6-11-20(19(13-15)24(26)27)30(28)18-9-7-17(29-2)8-10-18/h6-11,13,16H,3-5,12,14H2,1-2H3,(H,22,25).
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methoxyphenyl)sulfinyl-3-nitrobenzamide?
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methoxyphenyl)sulfinyl-3-nitrobenzamide has a molecular weight of 431.51 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methoxyphenyl)sulfinyl-3-nitrobenzamide is sourced from PubChem (CID 129065076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).