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

C25H31N3O5S — CID 25440664

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]methanone
SMILESC[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)C1
InChIInChI=1S/C25H31N3O5S/c1-19-3-2-10-28(16-19)34(30,31)22-7-5-21(6-8-22)25(29)27-13-11-26(12-14-27)17-20-4-9-23-24(15-20)33-18-32-23/h4-9,15,19H,2-3,10-14,16-18H2,1H3/t19-/m1/s1
InChIKeyASBMUWMQVKMXJO-LJQANCHMSA-N
MW485.61 g/mol
LogP2.79
Rot. Bonds5

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

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]methanone (PubChem CID 25440664) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]methanone
PubChem CID25440664
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]methanone
SMILESC[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)C1
InChIInChI=1S/C25H31N3O5S/c1-19-3-2-10-28(16-19)34(30,31)22-7-5-21(6-8-22)25(29)27-13-11-26(12-14-27)17-20-4-9-23-24(15-20)33-18-32-23/h4-9,15,19H,2-3,10-14,16-18H2,1H3/t19-/m1/s1
InChIKeyASBMUWMQVKMXJO-LJQANCHMSA-N
XLogP2.79
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]methanone with MolForge

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Related Compounds

[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone
CID 40791712
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
CID 28590360
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylmethanesulfonamide
CID 1085603
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 17401616
1-(1,3-benzodioxol-5-ylmethyl)-4-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine
CID 25410614
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
CID 90483550
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;hydrochloride
CID 163328033
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(3,4-dimethylphenyl)sulfonyl-3-pyridinyl]methanone
CID 27372650
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chlorophenyl]-4-methylbenzenesulfonamide
CID 43915886
4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid
CID 1132674
4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 2770974
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 31361933

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]methanone (CID 25440664) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]methanone is C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)C1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]methanone?
The InChIKey is ASBMUWMQVKMXJO-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-19-3-2-10-28(16-19)34(30,31)22-7-5-21(6-8-22)25(29)27-13-11-26(12-14-27)17-20-4-9-23-24(15-20)33-18-32-23/h4-9,15,19H,2-3,10-14,16-18H2,1H3/t19-/m1/s1.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]methanone has a molecular weight of 485.61 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]methanone is sourced from PubChem (CID 25440664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).