1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]pyrrolidin-2-one

C21H30N4O4S — CID 29105012

IUPAC1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]pyrrolidin-2-one
SMILESCN1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)C2)CC1
InChIInChI=1S/C21H30N4O4S/c1-22-12-14-23(15-13-22)21(27)17-4-2-10-24(16-17)30(28,29)19-8-6-18(7-9-19)25-11-3-5-20(25)26/h6-9,17H,2-5,10-16H2,1H3/t17-/m0/s1
InChIKeyUCICTUJZBQAPBA-KRWDZBQOSA-N
MW434.56 g/mol
LogP0.99
Rot. Bonds4

About 1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]pyrrolidin-2-one

1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]pyrrolidin-2-one (PubChem CID 29105012) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is 1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]pyrrolidin-2-one
PubChem CID29105012
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]pyrrolidin-2-one
SMILESCN1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)C2)CC1
InChIInChI=1S/C21H30N4O4S/c1-22-12-14-23(15-13-22)21(27)17-4-2-10-24(16-17)30(28,29)19-8-6-18(7-9-19)25-11-3-5-20(25)26/h6-9,17H,2-5,10-16H2,1H3/t17-/m0/s1
InChIKeyUCICTUJZBQAPBA-KRWDZBQOSA-N
XLogP0.99
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolidin-2-one
CID 9292872
(3R)-N-cyclohexyl-1-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 41062070
(3S)-N-cyclohexyl-N-methyl-1-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 41024792
(3R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl-N-pyridin-4-ylpiperidine-3-carboxamide
CID 41024996
methyl 1-[4-[[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]amino]phenyl]sulfonylpiperidine-3-carboxylate
CID 45354290
1-(4-chlorophenyl)sulfonyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperidine-3-carboxamide
CID 24626125
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 41302540
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3236130
[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 2983595
azepan-1-yl-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 1090468
morpholin-4-yl-[1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone
CID 16605464
azepan-1-yl-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone
CID 41302489

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]pyrrolidin-2-one (CID 29105012) is 1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]pyrrolidin-2-one is CN1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)C2)CC1.
What is the InChIKey of 1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]pyrrolidin-2-one?
The InChIKey is UCICTUJZBQAPBA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-22-12-14-23(15-13-22)21(27)17-4-2-10-24(16-17)30(28,29)19-8-6-18(7-9-19)25-11-3-5-20(25)26/h6-9,17H,2-5,10-16H2,1H3/t17-/m0/s1.
What are the key properties of 1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]pyrrolidin-2-one?
1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]pyrrolidin-2-one has a molecular weight of 434.56 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]pyrrolidin-2-one is sourced from PubChem (CID 29105012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).