5-[benzyl-[4-(benzylamino)-1,1-dioxothiolan-3-yl]sulfamoyl]-2,4-dichlorobenzoic acid

C25H24Cl2N2O6S2 — CID 164663343

IUPAC5-[benzyl-[4-(benzylamino)-1,1-dioxothiolan-3-yl]sulfamoyl]-2,4-dichlorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N(Cc2ccccc2)C2CS(=O)(=O)CC2NCc2ccccc2)c(Cl)cc1Cl
InChIInChI=1S/C25H24Cl2N2O6S2/c26-20-12-21(27)24(11-19(20)25(30)31)37(34,35)29(14-18-9-5-2-6-10-18)23-16-36(32,33)15-22(23)28-13-17-7-3-1-4-8-17/h1-12,22-23,28H,13-16H2,(H,30,31)
InChIKeyWYBLOUFWGYZRIU-UHFFFAOYSA-N
MW583.52 g/mol
LogP3.84
Rot. Bonds9

About 5-[benzyl-[4-(benzylamino)-1,1-dioxothiolan-3-yl]sulfamoyl]-2,4-dichlorobenzoic acid

5-[benzyl-[4-(benzylamino)-1,1-dioxothiolan-3-yl]sulfamoyl]-2,4-dichlorobenzoic acid (PubChem CID 164663343) has the molecular formula C25H24Cl2N2O6S2 and a molecular weight of 583.52 g/mol. Its IUPAC name is 5-[benzyl-[4-(benzylamino)-1,1-dioxothiolan-3-yl]sulfamoyl]-2,4-dichlorobenzoic acid.

Molecular Properties

Compound Name5-[benzyl-[4-(benzylamino)-1,1-dioxothiolan-3-yl]sulfamoyl]-2,4-dichlorobenzoic acid
PubChem CID164663343
Molecular FormulaC25H24Cl2N2O6S2
Molecular Weight583.52 g/mol
Exact Mass582.05
IUPAC Name5-[benzyl-[4-(benzylamino)-1,1-dioxothiolan-3-yl]sulfamoyl]-2,4-dichlorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N(Cc2ccccc2)C2CS(=O)(=O)CC2NCc2ccccc2)c(Cl)cc1Cl
InChIInChI=1S/C25H24Cl2N2O6S2/c26-20-12-21(27)24(11-19(20)25(30)31)37(34,35)29(14-18-9-5-2-6-10-18)23-16-36(32,33)15-22(23)28-13-17-7-3-1-4-8-17/h1-12,22-23,28H,13-16H2,(H,30,31)
InChIKeyWYBLOUFWGYZRIU-UHFFFAOYSA-N
XLogP3.84
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.52
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[benzyl-[4-(benzylamino)-1,1-dioxothiolan-3-yl]sulfamoyl]-2,4-dichlorobenzoic acid with MolForge

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Related Compounds

3-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-chlorobenzoic acid
CID 129360450
2-(benzylamino)-4-chloro-5-[methyl(phenyl)sulfamoyl]benzoic acid
CID 154099658
N-[3-[benzyl-(4-hydroxy-1,1-dioxothiolan-3-yl)sulfamoyl]-4-ethoxyphenyl]acetamide
CID 164663208
(3R,4R)-N-benzyl-1,1-dioxo-4-phenylthiolan-3-amine
CID 7138771
N-[(3S,4S)-4-(benzylamino)-1,1-dioxothiolan-3-yl]propanamide
CID 133269437
2,4-dichloro-5-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43215462
(3R,4S)-N-benzyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 124644055
tert-butyl (3S,4S)-3,4-bis[benzyl-(2-chlorophenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 24828966
2,4-dichloro-5-(chlorosulfamoyl)benzoic acid
CID 141397488
2-chloro-5-[(cyclopentylamino)methyl]benzoic acid
CID 117221558
5-(1-adamantylmethylsulfamoyl)-N-benzyl-2,4-dichlorobenzamide
CID 5301035
N-benzyl-2-[benzyl-(2,5-dichlorophenyl)sulfonylamino]acetamide
CID 126012482

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl-[4-(benzylamino)-1,1-dioxothiolan-3-yl]sulfamoyl]-2,4-dichlorobenzoic acid?
The IUPAC name of 5-[benzyl-[4-(benzylamino)-1,1-dioxothiolan-3-yl]sulfamoyl]-2,4-dichlorobenzoic acid (CID 164663343) is 5-[benzyl-[4-(benzylamino)-1,1-dioxothiolan-3-yl]sulfamoyl]-2,4-dichlorobenzoic acid.
What is the SMILES notation for 5-[benzyl-[4-(benzylamino)-1,1-dioxothiolan-3-yl]sulfamoyl]-2,4-dichlorobenzoic acid?
The canonical SMILES for 5-[benzyl-[4-(benzylamino)-1,1-dioxothiolan-3-yl]sulfamoyl]-2,4-dichlorobenzoic acid is O=C(O)c1cc(S(=O)(=O)N(Cc2ccccc2)C2CS(=O)(=O)CC2NCc2ccccc2)c(Cl)cc1Cl.
What is the InChIKey of 5-[benzyl-[4-(benzylamino)-1,1-dioxothiolan-3-yl]sulfamoyl]-2,4-dichlorobenzoic acid?
The InChIKey is WYBLOUFWGYZRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N2O6S2/c26-20-12-21(27)24(11-19(20)25(30)31)37(34,35)29(14-18-9-5-2-6-10-18)23-16-36(32,33)15-22(23)28-13-17-7-3-1-4-8-17/h1-12,22-23,28H,13-16H2,(H,30,31).
What are the key properties of 5-[benzyl-[4-(benzylamino)-1,1-dioxothiolan-3-yl]sulfamoyl]-2,4-dichlorobenzoic acid?
5-[benzyl-[4-(benzylamino)-1,1-dioxothiolan-3-yl]sulfamoyl]-2,4-dichlorobenzoic acid has a molecular weight of 583.52 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl-[4-(benzylamino)-1,1-dioxothiolan-3-yl]sulfamoyl]-2,4-dichlorobenzoic acid is sourced from PubChem (CID 164663343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).