methyl 2-[[(2Z,7Z)-cycloocta-2,7-dien-1-yl]-(4-methylphenyl)sulfonylamino]pent-4-enoate

C21H27NO4S — CID 11589190

IUPACmethyl 2-[[(2Z,7Z)-cycloocta-2,7-dien-1-yl]-(4-methylphenyl)sulfonylamino]pent-4-enoate
SMILESC=CCC(C(=O)OC)N(C1/C=C\CCC/C=C\1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H27NO4S/c1-4-10-20(21(23)26-3)22(18-11-8-6-5-7-9-12-18)27(24,25)19-15-13-17(2)14-16-19/h4,8-9,11-16,18,20H,1,5-7,10H2,2-3H3/b11-8-,12-9-
InChIKeyQRJFHIDTOROHFY-QAHSQZNUSA-N
MW389.52 g/mol
LogP3.77
Rot. Bonds7

About methyl 2-[[(2Z,7Z)-cycloocta-2,7-dien-1-yl]-(4-methylphenyl)sulfonylamino]pent-4-enoate

methyl 2-[[(2Z,7Z)-cycloocta-2,7-dien-1-yl]-(4-methylphenyl)sulfonylamino]pent-4-enoate (PubChem CID 11589190) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is methyl 2-[[(2Z,7Z)-cycloocta-2,7-dien-1-yl]-(4-methylphenyl)sulfonylamino]pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-[[(2Z,7Z)-cycloocta-2,7-dien-1-yl]-(4-methylphenyl)sulfonylamino]pent-4-enoate
PubChem CID11589190
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Namemethyl 2-[[(2Z,7Z)-cycloocta-2,7-dien-1-yl]-(4-methylphenyl)sulfonylamino]pent-4-enoate
SMILESC=CCC(C(=O)OC)N(C1/C=C\CCC/C=C\1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H27NO4S/c1-4-10-20(21(23)26-3)22(18-11-8-6-5-7-9-12-18)27(24,25)19-15-13-17(2)14-16-19/h4,8-9,11-16,18,20H,1,5-7,10H2,2-3H3/b11-8-,12-9-
InChIKeyQRJFHIDTOROHFY-QAHSQZNUSA-N
XLogP3.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2Z,7Z)-cycloocta-2,7-dien-1-yl]-(4-methylphenyl)sulfonylamino]pent-4-enoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2Z,7Z)-cycloocta-2,7-dien-1-yl]-(4-methylphenyl)sulfonylamino]pent-4-enoate?
The IUPAC name of methyl 2-[[(2Z,7Z)-cycloocta-2,7-dien-1-yl]-(4-methylphenyl)sulfonylamino]pent-4-enoate (CID 11589190) is methyl 2-[[(2Z,7Z)-cycloocta-2,7-dien-1-yl]-(4-methylphenyl)sulfonylamino]pent-4-enoate.
What is the SMILES notation for methyl 2-[[(2Z,7Z)-cycloocta-2,7-dien-1-yl]-(4-methylphenyl)sulfonylamino]pent-4-enoate?
The canonical SMILES for methyl 2-[[(2Z,7Z)-cycloocta-2,7-dien-1-yl]-(4-methylphenyl)sulfonylamino]pent-4-enoate is C=CCC(C(=O)OC)N(C1/C=C\CCC/C=C\1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[[(2Z,7Z)-cycloocta-2,7-dien-1-yl]-(4-methylphenyl)sulfonylamino]pent-4-enoate?
The InChIKey is QRJFHIDTOROHFY-QAHSQZNUSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-4-10-20(21(23)26-3)22(18-11-8-6-5-7-9-12-18)27(24,25)19-15-13-17(2)14-16-19/h4,8-9,11-16,18,20H,1,5-7,10H2,2-3H3/b11-8-,12-9-.
What are the key properties of methyl 2-[[(2Z,7Z)-cycloocta-2,7-dien-1-yl]-(4-methylphenyl)sulfonylamino]pent-4-enoate?
methyl 2-[[(2Z,7Z)-cycloocta-2,7-dien-1-yl]-(4-methylphenyl)sulfonylamino]pent-4-enoate has a molecular weight of 389.52 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2Z,7Z)-cycloocta-2,7-dien-1-yl]-(4-methylphenyl)sulfonylamino]pent-4-enoate is sourced from PubChem (CID 11589190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).