1-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonyl-1,4-diazepane

C12H25N3O2S — CID 94021502

IUPAC1-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonyl-1,4-diazepane
SMILESC[C@@H]1CCCCN1S(=O)(=O)N1CCCN(C)CC1
InChIInChI=1S/C12H25N3O2S/c1-12-6-3-4-9-15(12)18(16,17)14-8-5-7-13(2)10-11-14/h12H,3-11H2,1-2H3/t12-/m1/s1
InChIKeyGPMPISDEWQZDCM-GFCCVEGCSA-N
MW275.42 g/mol
LogP0.74
Rot. Bonds2

About 1-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonyl-1,4-diazepane

1-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonyl-1,4-diazepane (PubChem CID 94021502) has the molecular formula C12H25N3O2S and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonyl-1,4-diazepane
PubChem CID94021502
Molecular FormulaC12H25N3O2S
Molecular Weight275.42 g/mol
Exact Mass275.17
IUPAC Name1-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonyl-1,4-diazepane
SMILESC[C@@H]1CCCCN1S(=O)(=O)N1CCCN(C)CC1
InChIInChI=1S/C12H25N3O2S/c1-12-6-3-4-9-15(12)18(16,17)14-8-5-7-13(2)10-11-14/h12H,3-11H2,1-2H3/t12-/m1/s1
InChIKeyGPMPISDEWQZDCM-GFCCVEGCSA-N
XLogP0.74
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonyl-1,4-diazepane?
The IUPAC name of 1-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonyl-1,4-diazepane (CID 94021502) is 1-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonyl-1,4-diazepane?
The canonical SMILES for 1-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonyl-1,4-diazepane is C[C@@H]1CCCCN1S(=O)(=O)N1CCCN(C)CC1.
What is the InChIKey of 1-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonyl-1,4-diazepane?
The InChIKey is GPMPISDEWQZDCM-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H25N3O2S/c1-12-6-3-4-9-15(12)18(16,17)14-8-5-7-13(2)10-11-14/h12H,3-11H2,1-2H3/t12-/m1/s1.
What are the key properties of 1-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonyl-1,4-diazepane?
1-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonyl-1,4-diazepane has a molecular weight of 275.42 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonyl-1,4-diazepane is sourced from PubChem (CID 94021502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).