methyl (Z)-2-[cyclohexyl-(4-methylphenyl)sulfonylamino]hept-2-enoate

C21H31NO4S — CID 134958917

IUPACmethyl (Z)-2-[cyclohexyl-(4-methylphenyl)sulfonylamino]hept-2-enoate
SMILESCCCC/C=C(/C(=O)OC)N(C1CCCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H31NO4S/c1-4-5-7-12-20(21(23)26-3)22(18-10-8-6-9-11-18)27(24,25)19-15-13-17(2)14-16-19/h12-16,18H,4-11H2,1-3H3/b20-12-
InChIKeyVFXHBJGSOXKLFD-NDENLUEZSA-N
MW393.55 g/mol
LogP4.57
Rot. Bonds8

About methyl (Z)-2-[cyclohexyl-(4-methylphenyl)sulfonylamino]hept-2-enoate

methyl (Z)-2-[cyclohexyl-(4-methylphenyl)sulfonylamino]hept-2-enoate (PubChem CID 134958917) has the molecular formula C21H31NO4S and a molecular weight of 393.55 g/mol. Its IUPAC name is methyl (Z)-2-[cyclohexyl-(4-methylphenyl)sulfonylamino]hept-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[cyclohexyl-(4-methylphenyl)sulfonylamino]hept-2-enoate
PubChem CID134958917
Molecular FormulaC21H31NO4S
Molecular Weight393.55 g/mol
Exact Mass393.20
IUPAC Namemethyl (Z)-2-[cyclohexyl-(4-methylphenyl)sulfonylamino]hept-2-enoate
SMILESCCCC/C=C(/C(=O)OC)N(C1CCCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H31NO4S/c1-4-5-7-12-20(21(23)26-3)22(18-10-8-6-9-11-18)27(24,25)19-15-13-17(2)14-16-19/h12-16,18H,4-11H2,1-3H3/b20-12-
InChIKeyVFXHBJGSOXKLFD-NDENLUEZSA-N
XLogP4.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[cyclohexyl-(4-methylphenyl)sulfonylamino]hept-2-enoate?
The IUPAC name of methyl (Z)-2-[cyclohexyl-(4-methylphenyl)sulfonylamino]hept-2-enoate (CID 134958917) is methyl (Z)-2-[cyclohexyl-(4-methylphenyl)sulfonylamino]hept-2-enoate.
What is the SMILES notation for methyl (Z)-2-[cyclohexyl-(4-methylphenyl)sulfonylamino]hept-2-enoate?
The canonical SMILES for methyl (Z)-2-[cyclohexyl-(4-methylphenyl)sulfonylamino]hept-2-enoate is CCCC/C=C(/C(=O)OC)N(C1CCCCC1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (Z)-2-[cyclohexyl-(4-methylphenyl)sulfonylamino]hept-2-enoate?
The InChIKey is VFXHBJGSOXKLFD-NDENLUEZSA-N. The full InChI is InChI=1S/C21H31NO4S/c1-4-5-7-12-20(21(23)26-3)22(18-10-8-6-9-11-18)27(24,25)19-15-13-17(2)14-16-19/h12-16,18H,4-11H2,1-3H3/b20-12-.
What are the key properties of methyl (Z)-2-[cyclohexyl-(4-methylphenyl)sulfonylamino]hept-2-enoate?
methyl (Z)-2-[cyclohexyl-(4-methylphenyl)sulfonylamino]hept-2-enoate has a molecular weight of 393.55 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[cyclohexyl-(4-methylphenyl)sulfonylamino]hept-2-enoate is sourced from PubChem (CID 134958917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).