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

C16H23NO4S — CID 134958732

IUPACmethyl (Z)-2-[methyl-(4-methylphenyl)sulfonylamino]hept-2-enoate
SMILESCCCC/C=C(/C(=O)OC)N(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO4S/c1-5-6-7-8-15(16(18)21-4)17(3)22(19,20)14-11-9-13(2)10-12-14/h8-12H,5-7H2,1-4H3/b15-8-
InChIKeyQQRLZFUAPZXHAU-NVNXTCNLSA-N
MW325.43 g/mol
LogP2.86
Rot. Bonds7

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

methyl (Z)-2-[methyl-(4-methylphenyl)sulfonylamino]hept-2-enoate (PubChem CID 134958732) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is methyl (Z)-2-[methyl-(4-methylphenyl)sulfonylamino]hept-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[methyl-(4-methylphenyl)sulfonylamino]hept-2-enoate
PubChem CID134958732
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Namemethyl (Z)-2-[methyl-(4-methylphenyl)sulfonylamino]hept-2-enoate
SMILESCCCC/C=C(/C(=O)OC)N(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO4S/c1-5-6-7-8-15(16(18)21-4)17(3)22(19,20)14-11-9-13(2)10-12-14/h8-12H,5-7H2,1-4H3/b15-8-
InChIKeyQQRLZFUAPZXHAU-NVNXTCNLSA-N
XLogP2.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.86
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-[methyl-(4-methylphenyl)sulfonylamino]hept-2-enoate?
The IUPAC name of methyl (Z)-2-[methyl-(4-methylphenyl)sulfonylamino]hept-2-enoate (CID 134958732) is methyl (Z)-2-[methyl-(4-methylphenyl)sulfonylamino]hept-2-enoate.
What is the SMILES notation for methyl (Z)-2-[methyl-(4-methylphenyl)sulfonylamino]hept-2-enoate?
The canonical SMILES for methyl (Z)-2-[methyl-(4-methylphenyl)sulfonylamino]hept-2-enoate is CCCC/C=C(/C(=O)OC)N(C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (Z)-2-[methyl-(4-methylphenyl)sulfonylamino]hept-2-enoate?
The InChIKey is QQRLZFUAPZXHAU-NVNXTCNLSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-5-6-7-8-15(16(18)21-4)17(3)22(19,20)14-11-9-13(2)10-12-14/h8-12H,5-7H2,1-4H3/b15-8-.
What are the key properties of methyl (Z)-2-[methyl-(4-methylphenyl)sulfonylamino]hept-2-enoate?
methyl (Z)-2-[methyl-(4-methylphenyl)sulfonylamino]hept-2-enoate has a molecular weight of 325.43 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[methyl-(4-methylphenyl)sulfonylamino]hept-2-enoate is sourced from PubChem (CID 134958732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).