[1-[[(Z)-C-but-3-en-2-yl-N-[(Z)-but-2-enyl]sulfonylcarbonimidoyl]-methylamino]-3-[3-methyl-2-[(Z)-prop-1-enyl]phenoxy]propan-2-yl] 2,4-dichlorobenzoate

C30H36Cl2N2O5S — CID 143285454

IUPAC[1-[[(Z)-C-but-3-en-2-yl-N-[(Z)-but-2-enyl]sulfonylcarbonimidoyl]-methylamino]-3-[3-methyl-2-[(Z)-prop-1-enyl]phenoxy]propan-2-yl] 2,4-dichlorobenzoate
SMILESC=CC(C)/C(=N/S(=O)(=O)C/C=C\C)N(C)CC(COc1cccc(C)c1/C=C\C)OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C30H36Cl2N2O5S/c1-7-10-17-40(36,37)33-29(21(4)9-3)34(6)19-24(39-30(35)26-16-15-23(31)18-27(26)32)20-38-28-14-11-13-22(5)25(28)12-8-2/h7-16,18,21,24H,3,17,19-20H2,1-2,4-6H3/b10-7-,12-8-,33-29-
InChIKeyURYADEZEGWDXQD-MGYLKCHZSA-N
MW607.60 g/mol
LogP7.00
Rot. Bonds13

About [1-[[(Z)-C-but-3-en-2-yl-N-[(Z)-but-2-enyl]sulfonylcarbonimidoyl]-methylamino]-3-[3-methyl-2-[(Z)-prop-1-enyl]phenoxy]propan-2-yl] 2,4-dichlorobenzoate

[1-[[(Z)-C-but-3-en-2-yl-N-[(Z)-but-2-enyl]sulfonylcarbonimidoyl]-methylamino]-3-[3-methyl-2-[(Z)-prop-1-enyl]phenoxy]propan-2-yl] 2,4-dichlorobenzoate (PubChem CID 143285454) has the molecular formula C30H36Cl2N2O5S and a molecular weight of 607.60 g/mol. Its IUPAC name is [1-[[(Z)-C-but-3-en-2-yl-N-[(Z)-but-2-enyl]sulfonylcarbonimidoyl]-methylamino]-3-[3-methyl-2-[(Z)-prop-1-enyl]phenoxy]propan-2-yl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[1-[[(Z)-C-but-3-en-2-yl-N-[(Z)-but-2-enyl]sulfonylcarbonimidoyl]-methylamino]-3-[3-methyl-2-[(Z)-prop-1-enyl]phenoxy]propan-2-yl] 2,4-dichlorobenzoate
PubChem CID143285454
Molecular FormulaC30H36Cl2N2O5S
Molecular Weight607.60 g/mol
Exact Mass606.17
IUPAC Name[1-[[(Z)-C-but-3-en-2-yl-N-[(Z)-but-2-enyl]sulfonylcarbonimidoyl]-methylamino]-3-[3-methyl-2-[(Z)-prop-1-enyl]phenoxy]propan-2-yl] 2,4-dichlorobenzoate
SMILESC=CC(C)/C(=N/S(=O)(=O)C/C=C\C)N(C)CC(COc1cccc(C)c1/C=C\C)OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C30H36Cl2N2O5S/c1-7-10-17-40(36,37)33-29(21(4)9-3)34(6)19-24(39-30(35)26-16-15-23(31)18-27(26)32)20-38-28-14-11-13-22(5)25(28)12-8-2/h7-16,18,21,24H,3,17,19-20H2,1-2,4-6H3/b10-7-,12-8-,33-29-
InChIKeyURYADEZEGWDXQD-MGYLKCHZSA-N
XLogP7.00
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.60
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[[(Z)-C-but-3-en-2-yl-N-[(Z)-but-2-enyl]sulfonylcarbonimidoyl]-methylamino]-3-[3-methyl-2-[(Z)-prop-1-enyl]phenoxy]propan-2-yl] 2,4-dichlorobenzoate?
The IUPAC name of [1-[[(Z)-C-but-3-en-2-yl-N-[(Z)-but-2-enyl]sulfonylcarbonimidoyl]-methylamino]-3-[3-methyl-2-[(Z)-prop-1-enyl]phenoxy]propan-2-yl] 2,4-dichlorobenzoate (CID 143285454) is [1-[[(Z)-C-but-3-en-2-yl-N-[(Z)-but-2-enyl]sulfonylcarbonimidoyl]-methylamino]-3-[3-methyl-2-[(Z)-prop-1-enyl]phenoxy]propan-2-yl] 2,4-dichlorobenzoate.
What is the SMILES notation for [1-[[(Z)-C-but-3-en-2-yl-N-[(Z)-but-2-enyl]sulfonylcarbonimidoyl]-methylamino]-3-[3-methyl-2-[(Z)-prop-1-enyl]phenoxy]propan-2-yl] 2,4-dichlorobenzoate?
The canonical SMILES for [1-[[(Z)-C-but-3-en-2-yl-N-[(Z)-but-2-enyl]sulfonylcarbonimidoyl]-methylamino]-3-[3-methyl-2-[(Z)-prop-1-enyl]phenoxy]propan-2-yl] 2,4-dichlorobenzoate is C=CC(C)/C(=N/S(=O)(=O)C/C=C\C)N(C)CC(COc1cccc(C)c1/C=C\C)OC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [1-[[(Z)-C-but-3-en-2-yl-N-[(Z)-but-2-enyl]sulfonylcarbonimidoyl]-methylamino]-3-[3-methyl-2-[(Z)-prop-1-enyl]phenoxy]propan-2-yl] 2,4-dichlorobenzoate?
The InChIKey is URYADEZEGWDXQD-MGYLKCHZSA-N. The full InChI is InChI=1S/C30H36Cl2N2O5S/c1-7-10-17-40(36,37)33-29(21(4)9-3)34(6)19-24(39-30(35)26-16-15-23(31)18-27(26)32)20-38-28-14-11-13-22(5)25(28)12-8-2/h7-16,18,21,24H,3,17,19-20H2,1-2,4-6H3/b10-7-,12-8-,33-29-.
What are the key properties of [1-[[(Z)-C-but-3-en-2-yl-N-[(Z)-but-2-enyl]sulfonylcarbonimidoyl]-methylamino]-3-[3-methyl-2-[(Z)-prop-1-enyl]phenoxy]propan-2-yl] 2,4-dichlorobenzoate?
[1-[[(Z)-C-but-3-en-2-yl-N-[(Z)-but-2-enyl]sulfonylcarbonimidoyl]-methylamino]-3-[3-methyl-2-[(Z)-prop-1-enyl]phenoxy]propan-2-yl] 2,4-dichlorobenzoate has a molecular weight of 607.60 g/mol, XLogP of 7.00, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(Z)-C-but-3-en-2-yl-N-[(Z)-but-2-enyl]sulfonylcarbonimidoyl]-methylamino]-3-[3-methyl-2-[(Z)-prop-1-enyl]phenoxy]propan-2-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 143285454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).