N-[(1,1-dioxothiolan-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine

C12H24N2O4S2 — CID 81038476

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
SMILESCS(=O)(=O)N1CCCC(CNCC2CCCS2(=O)=O)C1
InChIInChI=1S/C12H24N2O4S2/c1-19(15,16)14-6-2-4-11(10-14)8-13-9-12-5-3-7-20(12,17)18/h11-13H,2-10H2,1H3
InChIKeyQFCQTLDQKPGKEX-UHFFFAOYSA-N
MW324.47 g/mol
LogP-0.18
Rot. Bonds5

About N-[(1,1-dioxothiolan-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine

N-[(1,1-dioxothiolan-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine (PubChem CID 81038476) has the molecular formula C12H24N2O4S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
PubChem CID81038476
Molecular FormulaC12H24N2O4S2
Molecular Weight324.47 g/mol
Exact Mass324.12
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
SMILESCS(=O)(=O)N1CCCC(CNCC2CCCS2(=O)=O)C1
InChIInChI=1S/C12H24N2O4S2/c1-19(15,16)14-6-2-4-11(10-14)8-13-9-12-5-3-7-20(12,17)18/h11-13H,2-10H2,1H3
InChIKeyQFCQTLDQKPGKEX-UHFFFAOYSA-N
XLogP-0.18
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-methylsulfonylpiperidin-3-yl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]methanamine
CID 79612064
N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 63878581
3-[[(1-methylsulfonylpiperidin-3-yl)methylamino]methyl]cyclohexan-1-ol
CID 106132238
N-methyl-1-(1-methylsulfonylpiperidin-3-yl)methanamine;hydrochloride
CID 119961049
2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propane-1,3-diol
CID 79609730
N-[(1-methylsulfonylpiperidin-3-yl)methyl]hexan-1-amine
CID 79609727
3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol
CID 79613327
4-methyl-6-[(1-methylsulfonylpiperidin-3-yl)methylamino]hexanoic acid
CID 79610716
methyl 2-(1-methylsulfonylpiperidin-3-yl)acetate
CID 106942546
7-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]octan-1-amine
CID 107814961
3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]pentan-3-amine
CID 103746760
2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid
CID 79609766

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine (CID 81038476) is N-[(1,1-dioxothiolan-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine is CS(=O)(=O)N1CCCC(CNCC2CCCS2(=O)=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine?
The InChIKey is QFCQTLDQKPGKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S2/c1-19(15,16)14-6-2-4-11(10-14)8-13-9-12-5-3-7-20(12,17)18/h11-13H,2-10H2,1H3.
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine?
N-[(1,1-dioxothiolan-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine has a molecular weight of 324.47 g/mol, XLogP of -0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine is sourced from PubChem (CID 81038476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).