trans-(1S,3S)-N-(1-benzothiophen-2-ylmethyl)-3-methylsulfonylcyclohexan-1-amine

C16H21NO2S2 — CID 97224328

IUPACtrans-(1S,3S)-N-(1-benzothiophen-2-ylmethyl)-3-methylsulfonylcyclohexan-1-amine
SMILESCS(=O)(=O)[C@H]1CCC[C@H](NCc2cc3ccccc3s2)C1
InChIInChI=1S/C16H21NO2S2/c1-21(18,19)15-7-4-6-13(10-15)17-11-14-9-12-5-2-3-8-16(12)20-14/h2-3,5,8-9,13,15,17H,4,6-7,10-11H2,1H3/t13-,15-/m0/s1
InChIKeyGJIHNXHHEIERHS-ZFWWWQNUSA-N
MW323.48 g/mol
LogP3.35
Rot. Bonds4

About trans-(1S,3S)-N-(1-benzothiophen-2-ylmethyl)-3-methylsulfonylcyclohexan-1-amine

trans-(1S,3S)-N-(1-benzothiophen-2-ylmethyl)-3-methylsulfonylcyclohexan-1-amine (PubChem CID 97224328) has the molecular formula C16H21NO2S2 and a molecular weight of 323.48 g/mol. Its IUPAC name is trans-(1S,3S)-N-(1-benzothiophen-2-ylmethyl)-3-methylsulfonylcyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1S,3S)-N-(1-benzothiophen-2-ylmethyl)-3-methylsulfonylcyclohexan-1-amine
PubChem CID97224328
Molecular FormulaC16H21NO2S2
Molecular Weight323.48 g/mol
Exact Mass323.10
IUPAC Nametrans-(1S,3S)-N-(1-benzothiophen-2-ylmethyl)-3-methylsulfonylcyclohexan-1-amine
SMILESCS(=O)(=O)[C@H]1CCC[C@H](NCc2cc3ccccc3s2)C1
InChIInChI=1S/C16H21NO2S2/c1-21(18,19)15-7-4-6-13(10-15)17-11-14-9-12-5-2-3-8-16(12)20-14/h2-3,5,8-9,13,15,17H,4,6-7,10-11H2,1H3/t13-,15-/m0/s1
InChIKeyGJIHNXHHEIERHS-ZFWWWQNUSA-N
XLogP3.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-N-(1-benzothiophen-2-ylmethyl)-3-methylsulfonylcyclohexan-1-amine?
The IUPAC name of trans-(1S,3S)-N-(1-benzothiophen-2-ylmethyl)-3-methylsulfonylcyclohexan-1-amine (CID 97224328) is trans-(1S,3S)-N-(1-benzothiophen-2-ylmethyl)-3-methylsulfonylcyclohexan-1-amine.
What is the SMILES notation for trans-(1S,3S)-N-(1-benzothiophen-2-ylmethyl)-3-methylsulfonylcyclohexan-1-amine?
The canonical SMILES for trans-(1S,3S)-N-(1-benzothiophen-2-ylmethyl)-3-methylsulfonylcyclohexan-1-amine is CS(=O)(=O)[C@H]1CCC[C@H](NCc2cc3ccccc3s2)C1.
What is the InChIKey of trans-(1S,3S)-N-(1-benzothiophen-2-ylmethyl)-3-methylsulfonylcyclohexan-1-amine?
The InChIKey is GJIHNXHHEIERHS-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H21NO2S2/c1-21(18,19)15-7-4-6-13(10-15)17-11-14-9-12-5-2-3-8-16(12)20-14/h2-3,5,8-9,13,15,17H,4,6-7,10-11H2,1H3/t13-,15-/m0/s1.
What are the key properties of trans-(1S,3S)-N-(1-benzothiophen-2-ylmethyl)-3-methylsulfonylcyclohexan-1-amine?
trans-(1S,3S)-N-(1-benzothiophen-2-ylmethyl)-3-methylsulfonylcyclohexan-1-amine has a molecular weight of 323.48 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-N-(1-benzothiophen-2-ylmethyl)-3-methylsulfonylcyclohexan-1-amine is sourced from PubChem (CID 97224328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).