N-[(3S)-3-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pentyl]-4-methylbenzenesulfonamide

C19H31N3O3S — CID 10643569

IUPACN-[(3S)-3-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pentyl]-4-methylbenzenesulfonamide
SMILESCC[C@H](/C=N/N1CCC[C@H]1COC)CCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H31N3O3S/c1-4-17(14-20-22-13-5-6-18(22)15-25-3)11-12-21-26(23,24)19-9-7-16(2)8-10-19/h7-10,14,17-18,21H,4-6,11-13,15H2,1-3H3/b20-14+/t17-,18-/m0/s1
InChIKeyOEZYFWLXCXNRCR-DIZJOYMFSA-N
MW381.54 g/mol
LogP2.79
Rot. Bonds10

About N-[(3S)-3-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pentyl]-4-methylbenzenesulfonamide

N-[(3S)-3-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pentyl]-4-methylbenzenesulfonamide (PubChem CID 10643569) has the molecular formula C19H31N3O3S and a molecular weight of 381.54 g/mol. Its IUPAC name is N-[(3S)-3-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pentyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-3-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pentyl]-4-methylbenzenesulfonamide
PubChem CID10643569
Molecular FormulaC19H31N3O3S
Molecular Weight381.54 g/mol
Exact Mass381.21
IUPAC NameN-[(3S)-3-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pentyl]-4-methylbenzenesulfonamide
SMILESCC[C@H](/C=N/N1CCC[C@H]1COC)CCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H31N3O3S/c1-4-17(14-20-22-13-5-6-18(22)15-25-3)11-12-21-26(23,24)19-9-7-16(2)8-10-19/h7-10,14,17-18,21H,4-6,11-13,15H2,1-3H3/b20-14+/t17-,18-/m0/s1
InChIKeyOEZYFWLXCXNRCR-DIZJOYMFSA-N
XLogP2.79
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3S,4Z)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methyl-4-phenylbutyl]-4-methylbenzenesulfonamide
CID 177436208
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-methylbenzenesulfonamide
CID 58858762
(Z,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-imine
CID 135050661
4-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]benzenesulfonamide
CID 47206414
(E,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine
CID 10956776
4-methyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]benzenesulfonamide
CID 94061336
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111043801
[(1E)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methylbutan-2-yl] acetate
CID 10978077
(2S)-2-(methoxymethyl)-1-(4-phenylphenyl)sulfonylpyrrolidine
CID 74224270
3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111747181
N-(cycloheptylmethyl)-4-methylbenzenesulfonamide
CID 134942537
N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-4-methylbenzenesulfonamide
CID 73149159

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pentyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3S)-3-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pentyl]-4-methylbenzenesulfonamide (CID 10643569) is N-[(3S)-3-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pentyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3S)-3-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pentyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3S)-3-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pentyl]-4-methylbenzenesulfonamide is CC[C@H](/C=N/N1CCC[C@H]1COC)CCNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(3S)-3-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pentyl]-4-methylbenzenesulfonamide?
The InChIKey is OEZYFWLXCXNRCR-DIZJOYMFSA-N. The full InChI is InChI=1S/C19H31N3O3S/c1-4-17(14-20-22-13-5-6-18(22)15-25-3)11-12-21-26(23,24)19-9-7-16(2)8-10-19/h7-10,14,17-18,21H,4-6,11-13,15H2,1-3H3/b20-14+/t17-,18-/m0/s1.
What are the key properties of N-[(3S)-3-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pentyl]-4-methylbenzenesulfonamide?
N-[(3S)-3-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pentyl]-4-methylbenzenesulfonamide has a molecular weight of 381.54 g/mol, XLogP of 2.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]pentyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10643569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).