1-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]cycloheptan-1-ol

C14H28N2O3S — CID 60908597

IUPAC1-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]cycloheptan-1-ol
SMILESCS(=O)(=O)N1CCC(NCC2(O)CCCCCC2)CC1
InChIInChI=1S/C14H28N2O3S/c1-20(18,19)16-10-6-13(7-11-16)15-12-14(17)8-4-2-3-5-9-14/h13,15,17H,2-12H2,1H3
InChIKeyNDJQTVPGJPMBGT-UHFFFAOYSA-N
MW304.46 g/mol
LogP1.09
Rot. Bonds4

About 1-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]cycloheptan-1-ol

1-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]cycloheptan-1-ol (PubChem CID 60908597) has the molecular formula C14H28N2O3S and a molecular weight of 304.46 g/mol. Its IUPAC name is 1-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]cycloheptan-1-ol
PubChem CID60908597
Molecular FormulaC14H28N2O3S
Molecular Weight304.46 g/mol
Exact Mass304.18
IUPAC Name1-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]cycloheptan-1-ol
SMILESCS(=O)(=O)N1CCC(NCC2(O)CCCCCC2)CC1
InChIInChI=1S/C14H28N2O3S/c1-20(18,19)16-10-6-13(7-11-16)15-12-14(17)8-4-2-3-5-9-14/h13,15,17H,2-12H2,1H3
InChIKeyNDJQTVPGJPMBGT-UHFFFAOYSA-N
XLogP1.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]cycloheptan-1-ol?
The IUPAC name of 1-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]cycloheptan-1-ol (CID 60908597) is 1-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]cycloheptan-1-ol is CS(=O)(=O)N1CCC(NCC2(O)CCCCCC2)CC1.
What is the InChIKey of 1-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]cycloheptan-1-ol?
The InChIKey is NDJQTVPGJPMBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3S/c1-20(18,19)16-10-6-13(7-11-16)15-12-14(17)8-4-2-3-5-9-14/h13,15,17H,2-12H2,1H3.
What are the key properties of 1-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]cycloheptan-1-ol?
1-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]cycloheptan-1-ol has a molecular weight of 304.46 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]cycloheptan-1-ol is sourced from PubChem (CID 60908597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).