4-[3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-2-one;hydrochloride

C18H27ClN4O4S — CID 120815087

IUPAC4-[3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-2-one;hydrochloride
SMILESCC1(C)CN(C(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)CCC1N.Cl
InChIInChI=1S/C18H26N4O4S.ClH/c1-18(2)12-21(8-6-15(18)19)17(24)13-4-3-5-14(10-13)27(25,26)22-9-7-20-16(23)11-22;/h3-5,10,15H,6-9,11-12,19H2,1-2H3,(H,20,23);1H
InChIKeyRSIWMTODQFDYIR-UHFFFAOYSA-N
MW430.96 g/mol
LogP0.43
Rot. Bonds3

About 4-[3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-2-one;hydrochloride

4-[3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-2-one;hydrochloride (PubChem CID 120815087) has the molecular formula C18H27ClN4O4S and a molecular weight of 430.96 g/mol. Its IUPAC name is 4-[3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-2-one;hydrochloride
PubChem CID120815087
Molecular FormulaC18H27ClN4O4S
Molecular Weight430.96 g/mol
Exact Mass430.14
IUPAC Name4-[3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-2-one;hydrochloride
SMILESCC1(C)CN(C(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)CCC1N.Cl
InChIInChI=1S/C18H26N4O4S.ClH/c1-18(2)12-21(8-6-15(18)19)17(24)13-4-3-5-14(10-13)27(25,26)22-9-7-20-16(23)11-22;/h3-5,10,15H,6-9,11-12,19H2,1-2H3,(H,20,23);1H
InChIKeyRSIWMTODQFDYIR-UHFFFAOYSA-N
XLogP0.43
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-2-one;hydrochloride
CID 120820086
(4-amino-3,3-dimethylpiperidin-1-yl)-(3-morpholin-4-ylsulfonylphenyl)methanone;hydrochloride
CID 120814606
4-[3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]sulfonylpiperazin-2-one
CID 39977453
4-[3-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one
CID 37355621
4-[3-(1,4-diazepane-1-carbonyl)phenyl]sulfonylpiperazin-2-one
CID 119418489
4-[3-[2-(aminomethyl)piperidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one
CID 119469574
4-[3-[2-(2-aminoethyl)piperidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one
CID 167802193
(4-amino-3,3-dimethylpiperidin-1-yl)-(3-iodophenyl)methanone;hydrochloride
CID 120819588
(4-amino-3,3-dimethylpiperidin-1-yl)-phenylmethanone;hydrochloride
CID 120815405
4-[3-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]sulfonylpiperazin-2-one
CID 55753901
N-(2-amino-2-methylpropyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119630422
4-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one;hydrochloride
CID 120810082

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-2-one;hydrochloride?
The IUPAC name of 4-[3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-2-one;hydrochloride (CID 120815087) is 4-[3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-2-one;hydrochloride.
What is the SMILES notation for 4-[3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-2-one;hydrochloride?
The canonical SMILES for 4-[3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-2-one;hydrochloride is CC1(C)CN(C(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)CCC1N.Cl.
What is the InChIKey of 4-[3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-2-one;hydrochloride?
The InChIKey is RSIWMTODQFDYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4S.ClH/c1-18(2)12-21(8-6-15(18)19)17(24)13-4-3-5-14(10-13)27(25,26)22-9-7-20-16(23)11-22;/h3-5,10,15H,6-9,11-12,19H2,1-2H3,(H,20,23);1H.
What are the key properties of 4-[3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-2-one;hydrochloride?
4-[3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-2-one;hydrochloride has a molecular weight of 430.96 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-2-one;hydrochloride is sourced from PubChem (CID 120815087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).