[(3R)-1-(azepan-1-ylsulfonyl)-3-(3-methoxypropyl)piperidin-3-yl]methanol

C16H32N2O4S — CID 97142125

IUPAC[(3R)-1-(azepan-1-ylsulfonyl)-3-(3-methoxypropyl)piperidin-3-yl]methanol
SMILESCOCCC[C@]1(CO)CCCN(S(=O)(=O)N2CCCCCC2)C1
InChIInChI=1S/C16H32N2O4S/c1-22-13-7-9-16(15-19)8-6-12-18(14-16)23(20,21)17-10-4-2-3-5-11-17/h19H,2-15H2,1H3/t16-/m1/s1
InChIKeyJCGICMKULFYVJM-MRXNPFEDSA-N
MW348.51 g/mol
LogP1.61
Rot. Bonds7

About [(3R)-1-(azepan-1-ylsulfonyl)-3-(3-methoxypropyl)piperidin-3-yl]methanol

[(3R)-1-(azepan-1-ylsulfonyl)-3-(3-methoxypropyl)piperidin-3-yl]methanol (PubChem CID 97142125) has the molecular formula C16H32N2O4S and a molecular weight of 348.51 g/mol. Its IUPAC name is [(3R)-1-(azepan-1-ylsulfonyl)-3-(3-methoxypropyl)piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R)-1-(azepan-1-ylsulfonyl)-3-(3-methoxypropyl)piperidin-3-yl]methanol
PubChem CID97142125
Molecular FormulaC16H32N2O4S
Molecular Weight348.51 g/mol
Exact Mass348.21
IUPAC Name[(3R)-1-(azepan-1-ylsulfonyl)-3-(3-methoxypropyl)piperidin-3-yl]methanol
SMILESCOCCC[C@]1(CO)CCCN(S(=O)(=O)N2CCCCCC2)C1
InChIInChI=1S/C16H32N2O4S/c1-22-13-7-9-16(15-19)8-6-12-18(14-16)23(20,21)17-10-4-2-3-5-11-17/h19H,2-15H2,1H3/t16-/m1/s1
InChIKeyJCGICMKULFYVJM-MRXNPFEDSA-N
XLogP1.61
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-(3-methoxypropyl)-1-(2-methylsulfonylethyl)piperidin-3-yl]methanol
CID 72917410
3-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]propanoic acid
CID 97125742
3-[(3S)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]sulfonylbenzonitrile
CID 97130152
(3R)-3-(2-methoxyethyl)-1-(4-methylpiperazin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 97131494
[2-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-2-oxoethyl]urea
CID 97136708
3-(2-methoxyethyl)-1-morpholin-4-ylsulfonylpiperidine-3-carboxylic acid
CID 72922447
(5-chlorofuran-2-yl)-[(3R)-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 97150459
[(3R)-3-(3-methoxypropyl)-1-(pyrimidin-5-ylmethyl)piperidin-3-yl]methanol
CID 97150707
3-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 97132495
[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]-[2-(methylamino)pyrimidin-5-yl]methanone
CID 72932601
3-(methoxymethyl)-1-piperidin-1-ylsulfonylazetidin-3-ol
CID 138044791
[(3R)-3-(3-methoxypropyl)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]methanol
CID 97143432

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(azepan-1-ylsulfonyl)-3-(3-methoxypropyl)piperidin-3-yl]methanol?
The IUPAC name of [(3R)-1-(azepan-1-ylsulfonyl)-3-(3-methoxypropyl)piperidin-3-yl]methanol (CID 97142125) is [(3R)-1-(azepan-1-ylsulfonyl)-3-(3-methoxypropyl)piperidin-3-yl]methanol.
What is the SMILES notation for [(3R)-1-(azepan-1-ylsulfonyl)-3-(3-methoxypropyl)piperidin-3-yl]methanol?
The canonical SMILES for [(3R)-1-(azepan-1-ylsulfonyl)-3-(3-methoxypropyl)piperidin-3-yl]methanol is COCCC[C@]1(CO)CCCN(S(=O)(=O)N2CCCCCC2)C1.
What is the InChIKey of [(3R)-1-(azepan-1-ylsulfonyl)-3-(3-methoxypropyl)piperidin-3-yl]methanol?
The InChIKey is JCGICMKULFYVJM-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H32N2O4S/c1-22-13-7-9-16(15-19)8-6-12-18(14-16)23(20,21)17-10-4-2-3-5-11-17/h19H,2-15H2,1H3/t16-/m1/s1.
What are the key properties of [(3R)-1-(azepan-1-ylsulfonyl)-3-(3-methoxypropyl)piperidin-3-yl]methanol?
[(3R)-1-(azepan-1-ylsulfonyl)-3-(3-methoxypropyl)piperidin-3-yl]methanol has a molecular weight of 348.51 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(azepan-1-ylsulfonyl)-3-(3-methoxypropyl)piperidin-3-yl]methanol is sourced from PubChem (CID 97142125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).