[4-(3-chlorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl] methanesulfonate

C19H28ClNO5S — CID 87668985

IUPAC[4-(3-chlorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NCC1(c2cccc(Cl)c2)CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C19H28ClNO5S/c1-18(2,3)25-17(22)21-13-19(14-6-5-7-15(20)12-14)10-8-16(9-11-19)26-27(4,23)24/h5-7,12,16H,8-11,13H2,1-4H3,(H,21,22)
InChIKeyXMVLCLDBMXDAHC-UHFFFAOYSA-N
MW417.96 g/mol
LogP4.02
Rot. Bonds5

About [4-(3-chlorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl] methanesulfonate

[4-(3-chlorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl] methanesulfonate (PubChem CID 87668985) has the molecular formula C19H28ClNO5S and a molecular weight of 417.96 g/mol. Its IUPAC name is [4-(3-chlorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[4-(3-chlorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl] methanesulfonate
PubChem CID87668985
Molecular FormulaC19H28ClNO5S
Molecular Weight417.96 g/mol
Exact Mass417.14
IUPAC Name[4-(3-chlorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NCC1(c2cccc(Cl)c2)CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C19H28ClNO5S/c1-18(2,3)25-17(22)21-13-19(14-6-5-7-15(20)12-14)10-8-16(9-11-19)26-27(4,23)24/h5-7,12,16H,8-11,13H2,1-4H3,(H,21,22)
InChIKeyXMVLCLDBMXDAHC-UHFFFAOYSA-N
XLogP4.02
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl] methanesulfonate?
The IUPAC name of [4-(3-chlorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl] methanesulfonate (CID 87668985) is [4-(3-chlorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl] methanesulfonate.
What is the SMILES notation for [4-(3-chlorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl] methanesulfonate?
The canonical SMILES for [4-(3-chlorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl] methanesulfonate is CC(C)(C)OC(=O)NCC1(c2cccc(Cl)c2)CCC(OS(C)(=O)=O)CC1.
What is the InChIKey of [4-(3-chlorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl] methanesulfonate?
The InChIKey is XMVLCLDBMXDAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClNO5S/c1-18(2,3)25-17(22)21-13-19(14-6-5-7-15(20)12-14)10-8-16(9-11-19)26-27(4,23)24/h5-7,12,16H,8-11,13H2,1-4H3,(H,21,22).
What are the key properties of [4-(3-chlorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl] methanesulfonate?
[4-(3-chlorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl] methanesulfonate has a molecular weight of 417.96 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl] methanesulfonate is sourced from PubChem (CID 87668985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).