trans-(1R,2R)-2-[3-[[(1S,2R)-2-methylsulfonylcyclohexyl]amino]propyl]cyclohexan-1-ol

C16H31NO3S — CID 124726331

IUPACtrans-(1R,2R)-2-[3-[[(1S,2R)-2-methylsulfonylcyclohexyl]amino]propyl]cyclohexan-1-ol
SMILESCS(=O)(=O)[C@@H]1CCCC[C@@H]1NCCC[C@H]1CCCC[C@H]1O
InChIInChI=1S/C16H31NO3S/c1-21(19,20)16-11-5-3-9-14(16)17-12-6-8-13-7-2-4-10-15(13)18/h13-18H,2-12H2,1H3/t13-,14+,15-,16-/m1/s1
InChIKeyBTVGVFKDVMJOPR-QKPAOTATSA-N
MW317.50 g/mol
LogP2.26
Rot. Bonds6

About trans-(1R,2R)-2-[3-[[(1S,2R)-2-methylsulfonylcyclohexyl]amino]propyl]cyclohexan-1-ol

trans-(1R,2R)-2-[3-[[(1S,2R)-2-methylsulfonylcyclohexyl]amino]propyl]cyclohexan-1-ol (PubChem CID 124726331) has the molecular formula C16H31NO3S and a molecular weight of 317.50 g/mol. Its IUPAC name is trans-(1R,2R)-2-[3-[[(1S,2R)-2-methylsulfonylcyclohexyl]amino]propyl]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[3-[[(1S,2R)-2-methylsulfonylcyclohexyl]amino]propyl]cyclohexan-1-ol
PubChem CID124726331
Molecular FormulaC16H31NO3S
Molecular Weight317.50 g/mol
Exact Mass317.20
IUPAC Nametrans-(1R,2R)-2-[3-[[(1S,2R)-2-methylsulfonylcyclohexyl]amino]propyl]cyclohexan-1-ol
SMILESCS(=O)(=O)[C@@H]1CCCC[C@@H]1NCCC[C@H]1CCCC[C@H]1O
InChIInChI=1S/C16H31NO3S/c1-21(19,20)16-11-5-3-9-14(16)17-12-6-8-13-7-2-4-10-15(13)18/h13-18H,2-12H2,1H3/t13-,14+,15-,16-/m1/s1
InChIKeyBTVGVFKDVMJOPR-QKPAOTATSA-N
XLogP2.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze trans-(1R,2R)-2-[3-[[(1S,2R)-2-methylsulfonylcyclohexyl]amino]propyl]cyclohexan-1-ol with MolForge

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Related Compounds

N-(3-cyclopropylpropyl)-2-methylsulfonylcyclopentan-1-amine
CID 115901335
N-(2-cyclopentylethyl)-2-methylsulfonylcyclopentan-1-amine
CID 65044497
N'-(2-methylsulfonylcyclopentyl)propane-1,3-diamine
CID 65044398
trans-(1S,2S)-2-(3-methylsulfonylpropylamino)cyclohexan-1-ol
CID 93451135
2-methylsulfonyl-N-(3-pyrrolidin-1-ylpropyl)cyclopentan-1-amine
CID 65046605
2-(3-methylsulfonylpropyl)cycloheptan-1-ol
CID 63196152
2-(3-methylsulfonylpropylamino)cycloheptan-1-ol
CID 61020871
N-[3-(2-methoxyethoxy)propyl]-2-methylsulfonylcyclopentan-1-amine
CID 65046821
2-[(2-methylsulfonylcyclopentyl)amino]acetamide
CID 65046579
2-(3-methylsulfonylpropylamino)cyclopentan-1-ol
CID 61036604
trans-(1R,2R)-2-(3-methylsulfonylpropylamino)cyclopentan-1-ol
CID 93451298
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-methylsulfonylcyclohexan-1-amine
CID 136520484

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[3-[[(1S,2R)-2-methylsulfonylcyclohexyl]amino]propyl]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[3-[[(1S,2R)-2-methylsulfonylcyclohexyl]amino]propyl]cyclohexan-1-ol (CID 124726331) is trans-(1R,2R)-2-[3-[[(1S,2R)-2-methylsulfonylcyclohexyl]amino]propyl]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[3-[[(1S,2R)-2-methylsulfonylcyclohexyl]amino]propyl]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[3-[[(1S,2R)-2-methylsulfonylcyclohexyl]amino]propyl]cyclohexan-1-ol is CS(=O)(=O)[C@@H]1CCCC[C@@H]1NCCC[C@H]1CCCC[C@H]1O.
What is the InChIKey of trans-(1R,2R)-2-[3-[[(1S,2R)-2-methylsulfonylcyclohexyl]amino]propyl]cyclohexan-1-ol?
The InChIKey is BTVGVFKDVMJOPR-QKPAOTATSA-N. The full InChI is InChI=1S/C16H31NO3S/c1-21(19,20)16-11-5-3-9-14(16)17-12-6-8-13-7-2-4-10-15(13)18/h13-18H,2-12H2,1H3/t13-,14+,15-,16-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[3-[[(1S,2R)-2-methylsulfonylcyclohexyl]amino]propyl]cyclohexan-1-ol?
trans-(1R,2R)-2-[3-[[(1S,2R)-2-methylsulfonylcyclohexyl]amino]propyl]cyclohexan-1-ol has a molecular weight of 317.50 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[3-[[(1S,2R)-2-methylsulfonylcyclohexyl]amino]propyl]cyclohexan-1-ol is sourced from PubChem (CID 124726331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).