1-(1,3-benzodioxol-5-ylmethyl)-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine

C24H31N3O6S2 — CID 25410614

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine
SMILESC[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C24H31N3O6S2/c1-19-4-2-3-11-27(19)35(30,31)22-8-6-21(7-9-22)34(28,29)26-14-12-25(13-15-26)17-20-5-10-23-24(16-20)33-18-32-23/h5-10,16,19H,2-4,11-15,17-18H2,1H3/t19-/m1/s1
InChIKeyQLKXZZVJEJCTSR-LJQANCHMSA-N
MW521.66 g/mol
LogP2.48
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine (PubChem CID 25410614) has the molecular formula C24H31N3O6S2 and a molecular weight of 521.66 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine
PubChem CID25410614
Molecular FormulaC24H31N3O6S2
Molecular Weight521.66 g/mol
Exact Mass521.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine
SMILESC[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C24H31N3O6S2/c1-19-4-2-3-11-27(19)35(30,31)22-8-6-21(7-9-22)34(28,29)26-14-12-25(13-15-26)17-20-5-10-23-24(16-20)33-18-32-23/h5-10,16,19H,2-4,11-15,17-18H2,1H3/t19-/m1/s1
InChIKeyQLKXZZVJEJCTSR-LJQANCHMSA-N
XLogP2.48
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 1085687
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 1442166
(2S)-2-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 1168281
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]methanone
CID 25440664
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonylpiperazine
CID 6491446
N-(1,3-benzodioxol-5-yl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 8701103
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 25476348
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 30742953
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indole
CID 22583473
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
CID 28590360
1-[5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-2-methoxyphenyl]pyrrolidin-2-one
CID 43908177

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine (CID 25410614) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine is C[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine?
The InChIKey is QLKXZZVJEJCTSR-LJQANCHMSA-N. The full InChI is InChI=1S/C24H31N3O6S2/c1-19-4-2-3-11-27(19)35(30,31)22-8-6-21(7-9-22)34(28,29)26-14-12-25(13-15-26)17-20-5-10-23-24(16-20)33-18-32-23/h5-10,16,19H,2-4,11-15,17-18H2,1H3/t19-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine has a molecular weight of 521.66 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine is sourced from PubChem (CID 25410614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).