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

C22H27NO4S — CID 134958918

IUPACmethyl (Z)-2-[benzyl-(4-methylphenyl)sulfonylamino]hept-2-enoate
SMILESCCCC/C=C(/C(=O)OC)N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H27NO4S/c1-4-5-7-12-21(22(24)27-3)23(17-19-10-8-6-9-11-19)28(25,26)20-15-13-18(2)14-16-20/h6,8-16H,4-5,7,17H2,1-3H3/b21-12-
InChIKeyPVLGTTHRVAEFHV-MTJSOVHGSA-N
MW401.53 g/mol
LogP4.43
Rot. Bonds9

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

methyl (Z)-2-[benzyl-(4-methylphenyl)sulfonylamino]hept-2-enoate (PubChem CID 134958918) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is methyl (Z)-2-[benzyl-(4-methylphenyl)sulfonylamino]hept-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[benzyl-(4-methylphenyl)sulfonylamino]hept-2-enoate
PubChem CID134958918
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Namemethyl (Z)-2-[benzyl-(4-methylphenyl)sulfonylamino]hept-2-enoate
SMILESCCCC/C=C(/C(=O)OC)N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H27NO4S/c1-4-5-7-12-21(22(24)27-3)23(17-19-10-8-6-9-11-19)28(25,26)20-15-13-18(2)14-16-20/h6,8-16H,4-5,7,17H2,1-3H3/b21-12-
InChIKeyPVLGTTHRVAEFHV-MTJSOVHGSA-N
XLogP4.43
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.43
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-[benzyl-(4-methylphenyl)sulfonylamino]hept-2-enoate?
The IUPAC name of methyl (Z)-2-[benzyl-(4-methylphenyl)sulfonylamino]hept-2-enoate (CID 134958918) is methyl (Z)-2-[benzyl-(4-methylphenyl)sulfonylamino]hept-2-enoate.
What is the SMILES notation for methyl (Z)-2-[benzyl-(4-methylphenyl)sulfonylamino]hept-2-enoate?
The canonical SMILES for methyl (Z)-2-[benzyl-(4-methylphenyl)sulfonylamino]hept-2-enoate is CCCC/C=C(/C(=O)OC)N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (Z)-2-[benzyl-(4-methylphenyl)sulfonylamino]hept-2-enoate?
The InChIKey is PVLGTTHRVAEFHV-MTJSOVHGSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-4-5-7-12-21(22(24)27-3)23(17-19-10-8-6-9-11-19)28(25,26)20-15-13-18(2)14-16-20/h6,8-16H,4-5,7,17H2,1-3H3/b21-12-.
What are the key properties of methyl (Z)-2-[benzyl-(4-methylphenyl)sulfonylamino]hept-2-enoate?
methyl (Z)-2-[benzyl-(4-methylphenyl)sulfonylamino]hept-2-enoate has a molecular weight of 401.53 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[benzyl-(4-methylphenyl)sulfonylamino]hept-2-enoate is sourced from PubChem (CID 134958918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).