1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methylpiperidine

C15H21NO4S — CID 16836890

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methylpiperidine
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C15H21NO4S/c1-12-5-7-16(8-6-12)21(17,18)13-3-4-14-15(11-13)20-10-2-9-19-14/h3-4,11-12H,2,5-10H2,1H3
InChIKeyWGKHXXVFQUKVSX-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.27
Rot. Bonds2

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methylpiperidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methylpiperidine (PubChem CID 16836890) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methylpiperidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methylpiperidine
PubChem CID16836890
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methylpiperidine
SMILESCC1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C15H21NO4S/c1-12-5-7-16(8-6-12)21(17,18)13-3-4-14-15(11-13)20-10-2-9-19-14/h3-4,11-12H,2,5-10H2,1H3
InChIKeyWGKHXXVFQUKVSX-UHFFFAOYSA-N
XLogP2.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 1594288
1-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-propylpiperazine
CID 2455954
1-(2,6-difluorophenyl)sulfonyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine
CID 25243721
1-[1-(3,4-Dimethoxyphenyl)sulfonylpiperidin-4-yl]-4-methylpiperidine
CID 146628301
1-[(3,4-Dimethoxyphenyl)sulfonyl]-4-methylpiperidine
CID 761426
1-(3,4-Dimethoxyphenyl)sulfonylpyrrolidine
CID 778310
1-(3,4-Dimethoxybenzenesulfonyl)piperidine-4-carboxylic acid
CID 754890
1-(4-Ethoxyphenyl)sulfonylazepane
CID 247216
1-((4-Butoxyphenyl)sulfonyl)azepane
CID 2059472
1-(2,3-Dihydro-benzo[1,4]dioxine-6-sulfonyl)-4-ethanesulfonyl-piperazine
CID 3226798
1-{[4-(2-Methoxyphenoxy)phenyl]sulfonyl}-2-methylpiperidine
CID 3497445
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazino]hexan-1-one
CID 24686518

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methylpiperidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methylpiperidine (CID 16836890) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methylpiperidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methylpiperidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methylpiperidine is CC1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methylpiperidine?
The InChIKey is WGKHXXVFQUKVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-12-5-7-16(8-6-12)21(17,18)13-3-4-14-15(11-13)20-10-2-9-19-14/h3-4,11-12H,2,5-10H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methylpiperidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methylpiperidine has a molecular weight of 311.40 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methylpiperidine is sourced from PubChem (CID 16836890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).