[1-(aminomethyl)cycloheptyl]-(3-methylsulfonylthiomorpholin-4-yl)methanone

C14H26N2O3S2 — CID 115444203

IUPAC[1-(aminomethyl)cycloheptyl]-(3-methylsulfonylthiomorpholin-4-yl)methanone
SMILESCS(=O)(=O)C1CSCCN1C(=O)C1(CN)CCCCCC1
InChIInChI=1S/C14H26N2O3S2/c1-21(18,19)12-10-20-9-8-16(12)13(17)14(11-15)6-4-2-3-5-7-14/h12H,2-11,15H2,1H3
InChIKeyKYLSUXJIIXEYMR-UHFFFAOYSA-N
MW334.51 g/mol
LogP1.23
Rot. Bonds3

About [1-(aminomethyl)cycloheptyl]-(3-methylsulfonylthiomorpholin-4-yl)methanone

[1-(aminomethyl)cycloheptyl]-(3-methylsulfonylthiomorpholin-4-yl)methanone (PubChem CID 115444203) has the molecular formula C14H26N2O3S2 and a molecular weight of 334.51 g/mol. Its IUPAC name is [1-(aminomethyl)cycloheptyl]-(3-methylsulfonylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name[1-(aminomethyl)cycloheptyl]-(3-methylsulfonylthiomorpholin-4-yl)methanone
PubChem CID115444203
Molecular FormulaC14H26N2O3S2
Molecular Weight334.51 g/mol
Exact Mass334.14
IUPAC Name[1-(aminomethyl)cycloheptyl]-(3-methylsulfonylthiomorpholin-4-yl)methanone
SMILESCS(=O)(=O)C1CSCCN1C(=O)C1(CN)CCCCCC1
InChIInChI=1S/C14H26N2O3S2/c1-21(18,19)12-10-20-9-8-16(12)13(17)14(11-15)6-4-2-3-5-7-14/h12H,2-11,15H2,1H3
InChIKeyKYLSUXJIIXEYMR-UHFFFAOYSA-N
XLogP1.23
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(aminomethyl)cyclohexyl]-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 115437991
[1-(aminomethyl)cycloheptyl]-(3-methylthiomorpholin-4-yl)methanone
CID 113310838
2-[1-(aminomethyl)cyclohexyl]-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone
CID 104678381
1-(3-methylsulfonylthiomorpholine-4-carbonyl)cycloheptane-1-carbonitrile
CID 66384599
2-[1-(aminomethyl)cyclobutyl]-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone
CID 81168313
(3-methylsulfonylthiomorpholin-4-yl)-(4-propylpiperidin-4-yl)methanone
CID 66382083
4-amino-2-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one
CID 80544886
1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylethanone
CID 66382518
2-(2-aminoethoxy)-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone
CID 79478289
[1-(2-aminoethyl)imidazol-4-yl]-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 107499127
[1-(3-methylsulfonylthiomorpholin-4-yl)cyclopropyl]methanamine
CID 106661306
4-(3-methylsulfonylthiomorpholin-4-yl)-4-oxobutanoic acid
CID 66384140

Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)cycloheptyl]-(3-methylsulfonylthiomorpholin-4-yl)methanone?
The IUPAC name of [1-(aminomethyl)cycloheptyl]-(3-methylsulfonylthiomorpholin-4-yl)methanone (CID 115444203) is [1-(aminomethyl)cycloheptyl]-(3-methylsulfonylthiomorpholin-4-yl)methanone.
What is the SMILES notation for [1-(aminomethyl)cycloheptyl]-(3-methylsulfonylthiomorpholin-4-yl)methanone?
The canonical SMILES for [1-(aminomethyl)cycloheptyl]-(3-methylsulfonylthiomorpholin-4-yl)methanone is CS(=O)(=O)C1CSCCN1C(=O)C1(CN)CCCCCC1.
What is the InChIKey of [1-(aminomethyl)cycloheptyl]-(3-methylsulfonylthiomorpholin-4-yl)methanone?
The InChIKey is KYLSUXJIIXEYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S2/c1-21(18,19)12-10-20-9-8-16(12)13(17)14(11-15)6-4-2-3-5-7-14/h12H,2-11,15H2,1H3.
What are the key properties of [1-(aminomethyl)cycloheptyl]-(3-methylsulfonylthiomorpholin-4-yl)methanone?
[1-(aminomethyl)cycloheptyl]-(3-methylsulfonylthiomorpholin-4-yl)methanone has a molecular weight of 334.51 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)cycloheptyl]-(3-methylsulfonylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 115444203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).