[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate

C23H25ClN2O7S2 — CID 4539190

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C23H25ClN2O7S2/c1-3-12-26(21-10-5-4-9-20(21)24)35(31,32)19-8-6-7-17(14-19)23(28)33-15-22(27)25(2)18-11-13-34(29,30)16-18/h3-10,14,18H,1,11-13,15-16H2,2H3
InChIKeyIFHMKYNCLKFIGB-UHFFFAOYSA-N
MW541.05 g/mol
LogP2.52
Rot. Bonds9

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate (PubChem CID 4539190) has the molecular formula C23H25ClN2O7S2 and a molecular weight of 541.05 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
PubChem CID4539190
Molecular FormulaC23H25ClN2O7S2
Molecular Weight541.05 g/mol
Exact Mass540.08
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C23H25ClN2O7S2/c1-3-12-26(21-10-5-4-9-20(21)24)35(31,32)19-8-6-7-17(14-19)23(28)33-15-22(27)25(2)18-11-13-34(29,30)16-18/h3-10,14,18H,1,11-13,15-16H2,2H3
InChIKeyIFHMKYNCLKFIGB-UHFFFAOYSA-N
XLogP2.52
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.05
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate (CID 4539190) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate is C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
The InChIKey is IFHMKYNCLKFIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O7S2/c1-3-12-26(21-10-5-4-9-20(21)24)35(31,32)19-8-6-7-17(14-19)23(28)33-15-22(27)25(2)18-11-13-34(29,30)16-18/h3-10,14,18H,1,11-13,15-16H2,2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate has a molecular weight of 541.05 g/mol, XLogP of 2.52, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]benzoate is sourced from PubChem (CID 4539190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).