trans-(1S,2S)-N-methyl-2-methylsulfonyl-N-(quinolin-8-ylmethyl)cyclohexan-1-amine

C18H24N2O2S — CID 96567800

IUPACtrans-(1S,2S)-N-methyl-2-methylsulfonyl-N-(quinolin-8-ylmethyl)cyclohexan-1-amine
SMILESCN(Cc1cccc2cccnc12)[C@H]1CCCC[C@@H]1S(C)(=O)=O
InChIInChI=1S/C18H24N2O2S/c1-20(16-10-3-4-11-17(16)23(2,21)22)13-15-8-5-7-14-9-6-12-19-18(14)15/h5-9,12,16-17H,3-4,10-11,13H2,1-2H3/t16-,17-/m0/s1
InChIKeyZGBSZRDOCKVGBN-IRXDYDNUSA-N
MW332.47 g/mol
LogP3.02
Rot. Bonds4

About trans-(1S,2S)-N-methyl-2-methylsulfonyl-N-(quinolin-8-ylmethyl)cyclohexan-1-amine

trans-(1S,2S)-N-methyl-2-methylsulfonyl-N-(quinolin-8-ylmethyl)cyclohexan-1-amine (PubChem CID 96567800) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is trans-(1S,2S)-N-methyl-2-methylsulfonyl-N-(quinolin-8-ylmethyl)cyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1S,2S)-N-methyl-2-methylsulfonyl-N-(quinolin-8-ylmethyl)cyclohexan-1-amine
PubChem CID96567800
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Nametrans-(1S,2S)-N-methyl-2-methylsulfonyl-N-(quinolin-8-ylmethyl)cyclohexan-1-amine
SMILESCN(Cc1cccc2cccnc12)[C@H]1CCCC[C@@H]1S(C)(=O)=O
InChIInChI=1S/C18H24N2O2S/c1-20(16-10-3-4-11-17(16)23(2,21)22)13-15-8-5-7-14-9-6-12-19-18(14)15/h5-9,12,16-17H,3-4,10-11,13H2,1-2H3/t16-,17-/m0/s1
InChIKeyZGBSZRDOCKVGBN-IRXDYDNUSA-N
XLogP3.02
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-methyl-2-methylsulfonyl-N-(quinolin-8-ylmethyl)cyclohexan-1-amine?
The IUPAC name of trans-(1S,2S)-N-methyl-2-methylsulfonyl-N-(quinolin-8-ylmethyl)cyclohexan-1-amine (CID 96567800) is trans-(1S,2S)-N-methyl-2-methylsulfonyl-N-(quinolin-8-ylmethyl)cyclohexan-1-amine.
What is the SMILES notation for trans-(1S,2S)-N-methyl-2-methylsulfonyl-N-(quinolin-8-ylmethyl)cyclohexan-1-amine?
The canonical SMILES for trans-(1S,2S)-N-methyl-2-methylsulfonyl-N-(quinolin-8-ylmethyl)cyclohexan-1-amine is CN(Cc1cccc2cccnc12)[C@H]1CCCC[C@@H]1S(C)(=O)=O.
What is the InChIKey of trans-(1S,2S)-N-methyl-2-methylsulfonyl-N-(quinolin-8-ylmethyl)cyclohexan-1-amine?
The InChIKey is ZGBSZRDOCKVGBN-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-20(16-10-3-4-11-17(16)23(2,21)22)13-15-8-5-7-14-9-6-12-19-18(14)15/h5-9,12,16-17H,3-4,10-11,13H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of trans-(1S,2S)-N-methyl-2-methylsulfonyl-N-(quinolin-8-ylmethyl)cyclohexan-1-amine?
trans-(1S,2S)-N-methyl-2-methylsulfonyl-N-(quinolin-8-ylmethyl)cyclohexan-1-amine has a molecular weight of 332.47 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-methyl-2-methylsulfonyl-N-(quinolin-8-ylmethyl)cyclohexan-1-amine is sourced from PubChem (CID 96567800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).