trans-(1R,2R)-2-methoxy-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]cyclohexan-1-amine

C17H27NO3S — CID 99854602

IUPACtrans-(1R,2R)-2-methoxy-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]cyclohexan-1-amine
SMILESCO[C@@H]1CCCC[C@H]1N[C@@H](C)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H27NO3S/c1-13-8-10-15(11-9-13)22(19,20)12-14(2)18-16-6-4-5-7-17(16)21-3/h8-11,14,16-18H,4-7,12H2,1-3H3/t14-,16+,17+/m0/s1
InChIKeyKLVIAGOJILPPTJ-USXIJHARSA-N
MW325.47 g/mol
LogP2.70
Rot. Bonds6

About trans-(1R,2R)-2-methoxy-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]cyclohexan-1-amine

trans-(1R,2R)-2-methoxy-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]cyclohexan-1-amine (PubChem CID 99854602) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is trans-(1R,2R)-2-methoxy-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]cyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2R)-2-methoxy-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]cyclohexan-1-amine
PubChem CID99854602
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Nametrans-(1R,2R)-2-methoxy-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]cyclohexan-1-amine
SMILESCO[C@@H]1CCCC[C@H]1N[C@@H](C)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H27NO3S/c1-13-8-10-15(11-9-13)22(19,20)12-14(2)18-16-6-4-5-7-17(16)21-3/h8-11,14,16-18H,4-7,12H2,1-3H3/t14-,16+,17+/m0/s1
InChIKeyKLVIAGOJILPPTJ-USXIJHARSA-N
XLogP2.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze trans-(1R,2R)-2-methoxy-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]cyclohexan-1-amine with MolForge

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Related Compounds

1-[[(1S,2R)-2-methoxycyclohexyl]methylsulfonyl]-4-methylbenzene
CID 11781005
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
2-methoxy-N-(1-methoxypropan-2-yl)cyclohexan-1-amine
CID 2850085
cis-(1R,2S)-2-methoxy-N-[(2R)-1-methoxypropan-2-yl]cyclohexan-1-amine
CID 11871353
2-[[2-(4-methylphenyl)sulfonylcyclohexyl]amino]propan-1-ol
CID 86790070
2-methoxy-N-[(4-methylphenyl)methyl]cyclohexan-1-amine
CID 43765239
N-butan-2-yl-2-methoxycyclopentan-1-amine
CID 62089078
(1S,2S)-1-[[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
CID 99822665
N-hexan-2-yl-2-methoxycyclohexan-1-amine
CID 62199829
N-[1-(benzenesulfonyl)propan-2-yl]cyclopropanamine
CID 115903384
(2R)-1-(4-methylphenyl)sulfonyl-N-[[(3R)-1-methylpiperidin-3-yl]methyl]propan-2-amine
CID 99822457
(1R)-N-[(2R)-1-(4-methylphenyl)sulfonylpropan-2-yl]cyclohex-3-ene-1-carboxamide
CID 99625988

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-methoxy-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]cyclohexan-1-amine?
The IUPAC name of trans-(1R,2R)-2-methoxy-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]cyclohexan-1-amine (CID 99854602) is trans-(1R,2R)-2-methoxy-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]cyclohexan-1-amine.
What is the SMILES notation for trans-(1R,2R)-2-methoxy-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]cyclohexan-1-amine?
The canonical SMILES for trans-(1R,2R)-2-methoxy-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]cyclohexan-1-amine is CO[C@@H]1CCCC[C@H]1N[C@@H](C)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of trans-(1R,2R)-2-methoxy-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]cyclohexan-1-amine?
The InChIKey is KLVIAGOJILPPTJ-USXIJHARSA-N. The full InChI is InChI=1S/C17H27NO3S/c1-13-8-10-15(11-9-13)22(19,20)12-14(2)18-16-6-4-5-7-17(16)21-3/h8-11,14,16-18H,4-7,12H2,1-3H3/t14-,16+,17+/m0/s1.
What are the key properties of trans-(1R,2R)-2-methoxy-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]cyclohexan-1-amine?
trans-(1R,2R)-2-methoxy-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]cyclohexan-1-amine has a molecular weight of 325.47 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-methoxy-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]cyclohexan-1-amine is sourced from PubChem (CID 99854602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).