N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide

C21H22ClN3O5S2 — CID 55541960

IUPACN-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)c2cccc(CN3C(=O)CSC3=O)c2)ccc1Cl
InChIInChI=1S/C21H22ClN3O5S2/c1-3-24(4-2)32(29,30)18-11-16(8-9-17(18)22)23-20(27)15-7-5-6-14(10-15)12-25-19(26)13-31-21(25)28/h5-11H,3-4,12-13H2,1-2H3,(H,23,27)
InChIKeyJEEFCMPDTJNISG-UHFFFAOYSA-N
MW496.01 g/mol
LogP3.82
Rot. Bonds8

About N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide

N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide (PubChem CID 55541960) has the molecular formula C21H22ClN3O5S2 and a molecular weight of 496.01 g/mol. Its IUPAC name is N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
PubChem CID55541960
Molecular FormulaC21H22ClN3O5S2
Molecular Weight496.01 g/mol
Exact Mass495.07
IUPAC NameN-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)c2cccc(CN3C(=O)CSC3=O)c2)ccc1Cl
InChIInChI=1S/C21H22ClN3O5S2/c1-3-24(4-2)32(29,30)18-11-16(8-9-17(18)22)23-20(27)15-7-5-6-14(10-15)12-25-19(26)13-31-21(25)28/h5-11H,3-4,12-13H2,1-2H3,(H,23,27)
InChIKeyJEEFCMPDTJNISG-UHFFFAOYSA-N
XLogP3.82
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide?
The IUPAC name of N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide (CID 55541960) is N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide.
What is the SMILES notation for N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide?
The canonical SMILES for N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide is CCN(CC)S(=O)(=O)c1cc(NC(=O)c2cccc(CN3C(=O)CSC3=O)c2)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide?
The InChIKey is JEEFCMPDTJNISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5S2/c1-3-24(4-2)32(29,30)18-11-16(8-9-17(18)22)23-20(27)15-7-5-6-14(10-15)12-25-19(26)13-31-21(25)28/h5-11H,3-4,12-13H2,1-2H3,(H,23,27).
What are the key properties of N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide?
N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide has a molecular weight of 496.01 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide is sourced from PubChem (CID 55541960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).