1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone

C19H30N4O3S — CID 119649791

IUPAC1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCNCC1CCCN1C(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C19H30N4O3S/c1-16-5-7-18(8-6-16)27(25,26)22-12-10-21(11-13-22)15-19(24)23-9-3-4-17(23)14-20-2/h5-8,17,20H,3-4,9-15H2,1-2H3
InChIKeyYGPGTRWMDQSRNT-UHFFFAOYSA-N
MW394.54 g/mol
LogP0.51
Rot. Bonds6

About 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone

1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 119649791) has the molecular formula C19H30N4O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID119649791
Molecular FormulaC19H30N4O3S
Molecular Weight394.54 g/mol
Exact Mass394.20
IUPAC Name1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCNCC1CCCN1C(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C19H30N4O3S/c1-16-5-7-18(8-6-16)27(25,26)22-12-10-21(11-13-22)15-19(24)23-9-3-4-17(23)14-20-2/h5-8,17,20H,3-4,9-15H2,1-2H3
InChIKeyYGPGTRWMDQSRNT-UHFFFAOYSA-N
XLogP0.51
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S,8aS)-3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 124726657
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 8642621
[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone
CID 119651080
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(2-pyridin-4-ylazepan-1-yl)ethanone
CID 55961564
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8742937
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 41105628
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 81484038
N-[2-(methylamino)ethyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide;dihydrochloride
CID 119501378
1-[4-(aminomethyl)piperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;dihydrochloride
CID 119423255
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8742873
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 55411671
N-[(1R,2S)-2-methylcyclohexyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8743015

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 119649791) is 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone is CNCC1CCCN1C(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is YGPGTRWMDQSRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3S/c1-16-5-7-18(8-6-16)27(25,26)22-12-10-21(11-13-22)15-19(24)23-9-3-4-17(23)14-20-2/h5-8,17,20H,3-4,9-15H2,1-2H3.
What are the key properties of 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 394.54 g/mol, XLogP of 0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 119649791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).