methyl (Z)-3-[[(E)-cyclohexen-1-ylmethylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate

C18H22N2O4S — CID 162648952

IUPACmethyl (Z)-3-[[(E)-cyclohexen-1-ylmethylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate
SMILESCOC(=O)/C=C\N(/N=C/C1=CCCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H22N2O4S/c1-15-8-10-17(11-9-15)25(22,23)20(13-12-18(21)24-2)19-14-16-6-4-3-5-7-16/h6,8-14H,3-5,7H2,1-2H3/b13-12-,19-14+
InChIKeyAFWWQZUSPRHOBX-KMCOKLRBSA-N
MW362.45 g/mol
LogP3.16
Rot. Bonds6

About methyl (Z)-3-[[(E)-cyclohexen-1-ylmethylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate

methyl (Z)-3-[[(E)-cyclohexen-1-ylmethylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate (PubChem CID 162648952) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is methyl (Z)-3-[[(E)-cyclohexen-1-ylmethylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[[(E)-cyclohexen-1-ylmethylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate
PubChem CID162648952
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Namemethyl (Z)-3-[[(E)-cyclohexen-1-ylmethylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate
SMILESCOC(=O)/C=C\N(/N=C/C1=CCCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H22N2O4S/c1-15-8-10-17(11-9-15)25(22,23)20(13-12-18(21)24-2)19-14-16-6-4-3-5-7-16/h6,8-14H,3-5,7H2,1-2H3/b13-12-,19-14+
InChIKeyAFWWQZUSPRHOBX-KMCOKLRBSA-N
XLogP3.16
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-[[(E)-benzylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 162659948
methyl (E)-3-[(2-methoxy-2-oxoethyl)-(4-methylphenyl)sulfonylamino]prop-2-enoate
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methyl (E)-3-[(4-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 102471627
methyl (E)-3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]prop-2-enoate
CID 102471626
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methyl (E)-3-[2-[(2S,3S)-3-[(1S)-1-hydroxyethyl]oxiran-2-yl]ethyl-(4-methylphenyl)sulfonylamino]prop-2-enoate
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1,1,3,3-tetrakis-(4-methylphenyl)sulfonylurea
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methyl (E,4E)-4-(4-cyanophenyl)-4-(4-methylphenyl)sulfonyliminobut-2-enoate
CID 135071488
methyl 4-[cyclopenten-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate
CID 11256523
methyl (2S)-2-[2-cyclohexylideneethyl-(4-methylphenyl)sulfonylamino]propanoate
CID 102114938

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[[(E)-cyclohexen-1-ylmethylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[[(E)-cyclohexen-1-ylmethylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate (CID 162648952) is methyl (Z)-3-[[(E)-cyclohexen-1-ylmethylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[[(E)-cyclohexen-1-ylmethylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[[(E)-cyclohexen-1-ylmethylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate is COC(=O)/C=C\N(/N=C/C1=CCCCC1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (Z)-3-[[(E)-cyclohexen-1-ylmethylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate?
The InChIKey is AFWWQZUSPRHOBX-KMCOKLRBSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-15-8-10-17(11-9-15)25(22,23)20(13-12-18(21)24-2)19-14-16-6-4-3-5-7-16/h6,8-14H,3-5,7H2,1-2H3/b13-12-,19-14+.
What are the key properties of methyl (Z)-3-[[(E)-cyclohexen-1-ylmethylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate?
methyl (Z)-3-[[(E)-cyclohexen-1-ylmethylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate has a molecular weight of 362.45 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[[(E)-cyclohexen-1-ylmethylideneamino]-(4-methylphenyl)sulfonylamino]prop-2-enoate is sourced from PubChem (CID 162648952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).