(3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-3-methylpiperidine

C19H28N2O4S — CID 51686318

IUPAC(3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-3-methylpiperidine
SMILESC[C@H]1CCCN(C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C1
InChIInChI=1S/C19H28N2O4S/c1-15-3-2-8-20(14-15)16-6-9-21(10-7-16)26(22,23)17-4-5-18-19(13-17)25-12-11-24-18/h4-5,13,15-16H,2-3,6-12,14H2,1H3/t15-/m0/s1
InChIKeyHFNFSFJWXNTGPG-HNNXBMFYSA-N
MW380.51 g/mol
LogP2.34
Rot. Bonds3

About (3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-3-methylpiperidine

(3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-3-methylpiperidine (PubChem CID 51686318) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is (3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-3-methylpiperidine.

Molecular Properties

Compound Name(3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-3-methylpiperidine
PubChem CID51686318
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name(3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-3-methylpiperidine
SMILESC[C@H]1CCCN(C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C1
InChIInChI=1S/C19H28N2O4S/c1-15-3-2-8-20(14-15)16-6-9-21(10-7-16)26(22,23)17-4-5-18-19(13-17)25-12-11-24-18/h4-5,13,15-16H,2-3,6-12,14H2,1H3/t15-/m0/s1
InChIKeyHFNFSFJWXNTGPG-HNNXBMFYSA-N
XLogP2.34
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
(2S)-4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-2-methylmorpholine
CID 51957354
1-cycloheptyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 43816542
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-4-ethylpiperazine;hydrochloride
CID 175654577
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 8688834
(4aS,8aS)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926564
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-N-methylacetamide
CID 48737542
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-N-methylmethanamine
CID 119978298
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]ethanamine
CID 119974869
3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-1,3-oxazolidine-2,4-dione
CID 91815062
1-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]methyl]azepane
CID 50848210
(3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pyrrolidin-3-amine
CID 115301679

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-3-methylpiperidine?
The IUPAC name of (3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-3-methylpiperidine (CID 51686318) is (3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-3-methylpiperidine.
What is the SMILES notation for (3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-3-methylpiperidine?
The canonical SMILES for (3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-3-methylpiperidine is C[C@H]1CCCN(C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C1.
What is the InChIKey of (3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-3-methylpiperidine?
The InChIKey is HFNFSFJWXNTGPG-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-15-3-2-8-20(14-15)16-6-9-21(10-7-16)26(22,23)17-4-5-18-19(13-17)25-12-11-24-18/h4-5,13,15-16H,2-3,6-12,14H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-3-methylpiperidine?
(3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-3-methylpiperidine has a molecular weight of 380.51 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-3-methylpiperidine is sourced from PubChem (CID 51686318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).