[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone

C18H23N3O3S — CID 119651080

IUPAC[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone
SMILESCNCC1CCCN1C(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C18H23N3O3S/c1-14-5-7-17(8-6-14)25(23,24)20-11-9-15(13-20)18(22)21-10-3-4-16(21)12-19-2/h5-9,11,13,16,19H,3-4,10,12H2,1-2H3
InChIKeyFFQWQQMRSOJHOJ-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.86
Rot. Bonds5

About [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone

[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone (PubChem CID 119651080) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone.

Molecular Properties

Compound Name[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone
PubChem CID119651080
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone
SMILESCNCC1CCCN1C(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C18H23N3O3S/c1-14-5-7-17(8-6-14)25(23,24)20-11-9-15(13-20)18(22)21-10-3-4-16(21)12-19-2/h5-9,11,13,16,19H,3-4,10,12H2,1-2H3
InChIKeyFFQWQQMRSOJHOJ-UHFFFAOYSA-N
XLogP1.86
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(aminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone;hydrochloride
CID 119633506
[3-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone
CID 119491898
(4-ethylsulfonylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651635
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 119649791
(3S)-1-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]piperidine-3-carboxylic acid
CID 119173841
[2-(methylaminomethyl)pyrrolidin-1-yl]-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone;hydrochloride
CID 119651900
[4-(difluoromethylsulfonyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650091
(4-chlorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650883
3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-(3-methylphenyl)benzenesulfonamide
CID 119649020
(4-hydroxy-3-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 107672250
(4-bromo-3-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 113396869
[4-(difluoromethylsulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119652178

Frequently Asked Questions

What is the IUPAC name of [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone?
The IUPAC name of [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone (CID 119651080) is [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone.
What is the SMILES notation for [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone?
The canonical SMILES for [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone is CNCC1CCCN1C(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone?
The InChIKey is FFQWQQMRSOJHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-14-5-7-17(8-6-14)25(23,24)20-11-9-15(13-20)18(22)21-10-3-4-16(21)12-19-2/h5-9,11,13,16,19H,3-4,10,12H2,1-2H3.
What are the key properties of [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone?
[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone has a molecular weight of 361.47 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone is sourced from PubChem (CID 119651080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).