(1S,3S,4R)-3,4-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]cyclohexan-1-amine

C17H27NO2S — CID 99624768

IUPAC(1S,3S,4R)-3,4-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]cyclohexan-1-amine
SMILESC[C@@H]1CC[C@H](NCc2ccc(CS(C)(=O)=O)cc2)C[C@@H]1C
InChIInChI=1S/C17H27NO2S/c1-13-4-9-17(10-14(13)2)18-11-15-5-7-16(8-6-15)12-21(3,19)20/h5-8,13-14,17-18H,4,9-12H2,1-3H3/t13-,14+,17+/m1/s1
InChIKeyGKHHNHMTTRLLJF-KEYYUXOJSA-N
MW309.47 g/mol
LogP3.15
Rot. Bonds5

About (1S,3S,4R)-3,4-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]cyclohexan-1-amine

(1S,3S,4R)-3,4-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]cyclohexan-1-amine (PubChem CID 99624768) has the molecular formula C17H27NO2S and a molecular weight of 309.47 g/mol. Its IUPAC name is (1S,3S,4R)-3,4-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name(1S,3S,4R)-3,4-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]cyclohexan-1-amine
PubChem CID99624768
Molecular FormulaC17H27NO2S
Molecular Weight309.47 g/mol
Exact Mass309.18
IUPAC Name(1S,3S,4R)-3,4-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]cyclohexan-1-amine
SMILESC[C@@H]1CC[C@H](NCc2ccc(CS(C)(=O)=O)cc2)C[C@@H]1C
InChIInChI=1S/C17H27NO2S/c1-13-4-9-17(10-14(13)2)18-11-15-5-7-16(8-6-15)12-21(3,19)20/h5-8,13-14,17-18H,4,9-12H2,1-3H3/t13-,14+,17+/m1/s1
InChIKeyGKHHNHMTTRLLJF-KEYYUXOJSA-N
XLogP3.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,3S,4R)-3,4-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]cyclohexan-1-amine with MolForge

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
CID 42919839
1-(3-methylphenyl)-N-(3-methylsulfonylpropyl)cyclopentan-1-amine
CID 72014632
N-[[(7S,8R)-8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide
CID 145949682
N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-N-methylpropane-1-sulfonamide
CID 57467219
N-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide
CID 57467301
N-[[8-benzyl-7-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]propane-1-sulfonamide
CID 57471344
N-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-N-methylpropane-1-sulfonamide
CID 57471434
2-(benzylamino)-N-cyclohexylethanesulfonamide
CID 45479973
trans-3,4-Dibenzylaminothiolane 1,1-dioxide
CID 392713
3-(Benzylamino)-1lambda6-thiolane-1,1-dione hydrochloride
CID 24251361
1-(4-methylsulfonylphenyl)-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 24685614
1-[4-(methylsulfonylmethyl)phenyl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine
CID 51086177

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-3,4-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]cyclohexan-1-amine?
The IUPAC name of (1S,3S,4R)-3,4-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]cyclohexan-1-amine (CID 99624768) is (1S,3S,4R)-3,4-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]cyclohexan-1-amine.
What is the SMILES notation for (1S,3S,4R)-3,4-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]cyclohexan-1-amine?
The canonical SMILES for (1S,3S,4R)-3,4-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]cyclohexan-1-amine is C[C@@H]1CC[C@H](NCc2ccc(CS(C)(=O)=O)cc2)C[C@@H]1C.
What is the InChIKey of (1S,3S,4R)-3,4-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]cyclohexan-1-amine?
The InChIKey is GKHHNHMTTRLLJF-KEYYUXOJSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-13-4-9-17(10-14(13)2)18-11-15-5-7-16(8-6-15)12-21(3,19)20/h5-8,13-14,17-18H,4,9-12H2,1-3H3/t13-,14+,17+/m1/s1.
What are the key properties of (1S,3S,4R)-3,4-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]cyclohexan-1-amine?
(1S,3S,4R)-3,4-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]cyclohexan-1-amine has a molecular weight of 309.47 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-3,4-dimethyl-N-[[4-(methylsulfonylmethyl)phenyl]methyl]cyclohexan-1-amine is sourced from PubChem (CID 99624768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).