3-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]-2-deuteriopropan-1-ol

C16H25NO3S — CID 45139142

IUPAC3-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]-2-deuteriopropan-1-ol
SMILES[2H]C(CN)C(O)c1cccc(S(=O)(=O)CC2CCCCC2)c1
InChIInChI=1S/C16H25NO3S/c17-10-9-16(18)14-7-4-8-15(11-14)21(19,20)12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/i9D
InChIKeyXNVOBUMQIPLZLJ-QOWOAITPSA-N
MW312.45 g/mol
LogP2.42
Rot. Bonds6

About 3-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]-2-deuteriopropan-1-ol

3-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]-2-deuteriopropan-1-ol (PubChem CID 45139142) has the molecular formula C16H25NO3S and a molecular weight of 312.45 g/mol. Its IUPAC name is 3-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]-2-deuteriopropan-1-ol.

Molecular Properties

Compound Name3-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]-2-deuteriopropan-1-ol
PubChem CID45139142
Molecular FormulaC16H25NO3S
Molecular Weight312.45 g/mol
Exact Mass312.16
IUPAC Name3-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]-2-deuteriopropan-1-ol
SMILES[2H]C(CN)C(O)c1cccc(S(=O)(=O)CC2CCCCC2)c1
InChIInChI=1S/C16H25NO3S/c17-10-9-16(18)14-7-4-8-15(11-14)21(19,20)12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/i9D
InChIKeyXNVOBUMQIPLZLJ-QOWOAITPSA-N
XLogP2.42
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]-2-deuteriopropan-1-ol?
The IUPAC name of 3-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]-2-deuteriopropan-1-ol (CID 45139142) is 3-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]-2-deuteriopropan-1-ol.
What is the SMILES notation for 3-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]-2-deuteriopropan-1-ol?
The canonical SMILES for 3-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]-2-deuteriopropan-1-ol is [2H]C(CN)C(O)c1cccc(S(=O)(=O)CC2CCCCC2)c1.
What is the InChIKey of 3-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]-2-deuteriopropan-1-ol?
The InChIKey is XNVOBUMQIPLZLJ-QOWOAITPSA-N. The full InChI is InChI=1S/C16H25NO3S/c17-10-9-16(18)14-7-4-8-15(11-14)21(19,20)12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/i9D.
What are the key properties of 3-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]-2-deuteriopropan-1-ol?
3-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]-2-deuteriopropan-1-ol has a molecular weight of 312.45 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(cyclohexylmethylsulfonyl)phenyl]-2-deuteriopropan-1-ol is sourced from PubChem (CID 45139142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).