[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] (E)-3-phenylprop-2-enoate

C22H25NO4S — CID 132517677

IUPAC[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] (E)-3-phenylprop-2-enoate
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2OC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C22H25NO4S/c1-17-11-14-19(15-12-17)28(25,26)23-20-9-5-6-10-21(20)27-22(24)16-13-18-7-3-2-4-8-18/h2-4,7-8,11-16,20-21,23H,5-6,9-10H2,1H3/b16-13+/t20-,21-/m1/s1
InChIKeyCJOPHCUMIXUPBX-UZAOCVSLSA-N
MW399.51 g/mol
LogP3.84
Rot. Bonds6

About [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] (E)-3-phenylprop-2-enoate

[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] (E)-3-phenylprop-2-enoate (PubChem CID 132517677) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] (E)-3-phenylprop-2-enoate
PubChem CID132517677
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] (E)-3-phenylprop-2-enoate
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2OC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C22H25NO4S/c1-17-11-14-19(15-12-17)28(25,26)23-20-9-5-6-10-21(20)27-22(24)16-13-18-7-3-2-4-8-18/h2-4,7-8,11-16,20-21,23H,5-6,9-10H2,1H3/b16-13+/t20-,21-/m1/s1
InChIKeyCJOPHCUMIXUPBX-UZAOCVSLSA-N
XLogP3.84
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] (E)-3-phenylprop-2-enoate (CID 132517677) is [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] (E)-3-phenylprop-2-enoate is Cc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2OC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] (E)-3-phenylprop-2-enoate?
The InChIKey is CJOPHCUMIXUPBX-UZAOCVSLSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-17-11-14-19(15-12-17)28(25,26)23-20-9-5-6-10-21(20)27-22(24)16-13-18-7-3-2-4-8-18/h2-4,7-8,11-16,20-21,23H,5-6,9-10H2,1H3/b16-13+/t20-,21-/m1/s1.
What are the key properties of [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] (E)-3-phenylprop-2-enoate?
[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] (E)-3-phenylprop-2-enoate has a molecular weight of 399.51 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 132517677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).