(1S,2R,15S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[13.1.0]hexadecan-2-ol

C24H39NO2S — CID 25038898

IUPAC(1S,2R,15S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[13.1.0]hexadecan-2-ol
SMILESCN=[S@](=O)(C[C@@]1(O)CCCCCCCCCCCC[C@H]2C[C@@H]21)c1ccccc1
InChIInChI=1S/C24H39NO2S/c1-25-28(27,22-16-12-10-13-17-22)20-24(26)18-14-9-7-5-3-2-4-6-8-11-15-21-19-23(21)24/h10,12-13,16-17,21,23,26H,2-9,11,14-15,18-20H2,1H3/t21-,23-,24-,28-/m0/s1
InChIKeyPKFSDUIZHKGEDF-GLIKCIFVSA-N
MW405.65 g/mol
LogP6.21
Rot. Bonds3

About (1S,2R,15S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[13.1.0]hexadecan-2-ol

(1S,2R,15S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[13.1.0]hexadecan-2-ol (PubChem CID 25038898) has the molecular formula C24H39NO2S and a molecular weight of 405.65 g/mol. Its IUPAC name is (1S,2R,15S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[13.1.0]hexadecan-2-ol.

Molecular Properties

Compound Name(1S,2R,15S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[13.1.0]hexadecan-2-ol
PubChem CID25038898
Molecular FormulaC24H39NO2S
Molecular Weight405.65 g/mol
Exact Mass405.27
IUPAC Name(1S,2R,15S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[13.1.0]hexadecan-2-ol
SMILESCN=[S@](=O)(C[C@@]1(O)CCCCCCCCCCCC[C@H]2C[C@@H]21)c1ccccc1
InChIInChI=1S/C24H39NO2S/c1-25-28(27,22-16-12-10-13-17-22)20-24(26)18-14-9-7-5-3-2-4-6-8-11-15-21-19-23(21)24/h10,12-13,16-17,21,23,26H,2-9,11,14-15,18-20H2,1H3/t21-,23-,24-,28-/m0/s1
InChIKeyPKFSDUIZHKGEDF-GLIKCIFVSA-N
XLogP6.21
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.65
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,15S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[13.1.0]hexadecan-2-ol?
The IUPAC name of (1S,2R,15S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[13.1.0]hexadecan-2-ol (CID 25038898) is (1S,2R,15S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[13.1.0]hexadecan-2-ol.
What is the SMILES notation for (1S,2R,15S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[13.1.0]hexadecan-2-ol?
The canonical SMILES for (1S,2R,15S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[13.1.0]hexadecan-2-ol is CN=[S@](=O)(C[C@@]1(O)CCCCCCCCCCCC[C@H]2C[C@@H]21)c1ccccc1.
What is the InChIKey of (1S,2R,15S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[13.1.0]hexadecan-2-ol?
The InChIKey is PKFSDUIZHKGEDF-GLIKCIFVSA-N. The full InChI is InChI=1S/C24H39NO2S/c1-25-28(27,22-16-12-10-13-17-22)20-24(26)18-14-9-7-5-3-2-4-6-8-11-15-21-19-23(21)24/h10,12-13,16-17,21,23,26H,2-9,11,14-15,18-20H2,1H3/t21-,23-,24-,28-/m0/s1.
What are the key properties of (1S,2R,15S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[13.1.0]hexadecan-2-ol?
(1S,2R,15S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[13.1.0]hexadecan-2-ol has a molecular weight of 405.65 g/mol, XLogP of 6.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,15S)-2-[(N-methyl-S-phenylsulfonimidoyl)methyl]bicyclo[13.1.0]hexadecan-2-ol is sourced from PubChem (CID 25038898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).