N-[[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]methyl]ethanamine

C14H22N2O2S — CID 61227035

IUPACN-[[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]methyl]ethanamine
SMILESCCNCc1ccc(S(=O)(=O)N2CCC(C)C2)cc1
InChIInChI=1S/C14H22N2O2S/c1-3-15-10-13-4-6-14(7-5-13)19(17,18)16-9-8-12(2)11-16/h4-7,12,15H,3,8-11H2,1-2H3
InChIKeyXZPXTHWVGKQYER-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.83
Rot. Bonds5

About N-[[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]methyl]ethanamine

N-[[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]methyl]ethanamine (PubChem CID 61227035) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is N-[[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]methyl]ethanamine
PubChem CID61227035
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC NameN-[[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]methyl]ethanamine
SMILESCCNCc1ccc(S(=O)(=O)N2CCC(C)C2)cc1
InChIInChI=1S/C14H22N2O2S/c1-3-15-10-13-4-6-14(7-5-13)19(17,18)16-9-8-12(2)11-16/h4-7,12,15H,3,8-11H2,1-2H3
InChIKeyXZPXTHWVGKQYER-UHFFFAOYSA-N
XLogP1.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]methyl]ethanamine
CID 79180625
1-[4-(ethylaminomethyl)phenyl]sulfonylpiperidin-3-ol
CID 61435532
3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]propanoic acid
CID 61226806
4-methyl-1-(4-propylphenyl)sulfonylpiperidine
CID 17375841
1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine
CID 61224457
3-methyl-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-4-ol
CID 114679139
N-[[4-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]methyl]propan-1-amine
CID 103535331
1-(4-ethylphenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114680539
(3R)-1-(4-propylphenyl)sulfonylpyrrolidin-3-ol
CID 66291747
N-[[4-(2-ethylpyrrolidin-1-yl)sulfonylphenyl]methyl]ethanamine
CID 60974926
1-(4-ethylphenyl)sulfonylpyrrolidin-3-ol
CID 55133087
N-methyl-1-[1-(4-propylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119977456

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]methyl]ethanamine (CID 61227035) is N-[[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]methyl]ethanamine is CCNCc1ccc(S(=O)(=O)N2CCC(C)C2)cc1.
What is the InChIKey of N-[[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]methyl]ethanamine?
The InChIKey is XZPXTHWVGKQYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-3-15-10-13-4-6-14(7-5-13)19(17,18)16-9-8-12(2)11-16/h4-7,12,15H,3,8-11H2,1-2H3.
What are the key properties of N-[[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]methyl]ethanamine?
N-[[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]methyl]ethanamine has a molecular weight of 282.41 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]methyl]ethanamine is sourced from PubChem (CID 61227035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).