2-[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfonyl]phenyl]sulfanylethyl methanesulfonate

C19H26N2O6S3 — CID 87700500

IUPAC2-[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfonyl]phenyl]sulfanylethyl methanesulfonate
SMILESCS(=O)(=O)OCCSc1ccc(S(=O)(=O)C[C@H]2CCCC[C@@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C19H26N2O6S3/c1-29(23,24)27-12-13-28-16-6-8-17(9-7-16)30(25,26)14-15-4-2-3-5-18(15)19(22)21-11-10-20/h6-9,15,18H,2-5,11-14H2,1H3,(H,21,22)/t15-,18+/m1/s1
InChIKeyQCNJQJJZTTZEHH-QAPCUYQASA-N
MW474.63 g/mol
LogP1.97
Rot. Bonds10

About 2-[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfonyl]phenyl]sulfanylethyl methanesulfonate

2-[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfonyl]phenyl]sulfanylethyl methanesulfonate (PubChem CID 87700500) has the molecular formula C19H26N2O6S3 and a molecular weight of 474.63 g/mol. Its IUPAC name is 2-[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfonyl]phenyl]sulfanylethyl methanesulfonate.

Molecular Properties

Compound Name2-[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfonyl]phenyl]sulfanylethyl methanesulfonate
PubChem CID87700500
Molecular FormulaC19H26N2O6S3
Molecular Weight474.63 g/mol
Exact Mass474.10
IUPAC Name2-[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfonyl]phenyl]sulfanylethyl methanesulfonate
SMILESCS(=O)(=O)OCCSc1ccc(S(=O)(=O)C[C@H]2CCCC[C@@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C19H26N2O6S3/c1-29(23,24)27-12-13-28-16-6-8-17(9-7-16)30(25,26)14-15-4-2-3-5-18(15)19(22)21-11-10-20/h6-9,15,18H,2-5,11-14H2,1H3,(H,21,22)/t15-,18+/m1/s1
InChIKeyQCNJQJJZTTZEHH-QAPCUYQASA-N
XLogP1.97
TPSA130.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfonyl]phenyl]sulfanylethyl methanesulfonate?
The IUPAC name of 2-[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfonyl]phenyl]sulfanylethyl methanesulfonate (CID 87700500) is 2-[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfonyl]phenyl]sulfanylethyl methanesulfonate.
What is the SMILES notation for 2-[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfonyl]phenyl]sulfanylethyl methanesulfonate?
The canonical SMILES for 2-[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfonyl]phenyl]sulfanylethyl methanesulfonate is CS(=O)(=O)OCCSc1ccc(S(=O)(=O)C[C@H]2CCCC[C@@H]2C(=O)NCC#N)cc1.
What is the InChIKey of 2-[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfonyl]phenyl]sulfanylethyl methanesulfonate?
The InChIKey is QCNJQJJZTTZEHH-QAPCUYQASA-N. The full InChI is InChI=1S/C19H26N2O6S3/c1-29(23,24)27-12-13-28-16-6-8-17(9-7-16)30(25,26)14-15-4-2-3-5-18(15)19(22)21-11-10-20/h6-9,15,18H,2-5,11-14H2,1H3,(H,21,22)/t15-,18+/m1/s1.
What are the key properties of 2-[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfonyl]phenyl]sulfanylethyl methanesulfonate?
2-[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfonyl]phenyl]sulfanylethyl methanesulfonate has a molecular weight of 474.63 g/mol, XLogP of 1.97, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfonyl]phenyl]sulfanylethyl methanesulfonate is sourced from PubChem (CID 87700500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).