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

C22H22N2O5S2 — CID 55611099

IUPACN-(4-cyclopentylsulfonylphenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)C2CCCC2)cc1)c1cccc(CN2C(=O)CSC2=O)c1
InChIInChI=1S/C22H22N2O5S2/c25-20-14-30-22(27)24(20)13-15-4-3-5-16(12-15)21(26)23-17-8-10-19(11-9-17)31(28,29)18-6-1-2-7-18/h3-5,8-12,18H,1-2,6-7,13-14H2,(H,23,26)
InChIKeyBILJUTXLJYTFRT-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.85
Rot. Bonds6

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

N-(4-cyclopentylsulfonylphenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide (PubChem CID 55611099) has the molecular formula C22H22N2O5S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-(4-cyclopentylsulfonylphenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(4-cyclopentylsulfonylphenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
PubChem CID55611099
Molecular FormulaC22H22N2O5S2
Molecular Weight458.56 g/mol
Exact Mass458.10
IUPAC NameN-(4-cyclopentylsulfonylphenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)C2CCCC2)cc1)c1cccc(CN2C(=O)CSC2=O)c1
InChIInChI=1S/C22H22N2O5S2/c25-20-14-30-22(27)24(20)13-15-4-3-5-16(12-15)21(26)23-17-8-10-19(11-9-17)31(28,29)18-6-1-2-7-18/h3-5,8-12,18H,1-2,6-7,13-14H2,(H,23,26)
InChIKeyBILJUTXLJYTFRT-UHFFFAOYSA-N
XLogP3.85
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 36704293
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(4-ethylphenyl)benzamide
CID 31401224
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 55531368
N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 55541960
N-[5-(cyclopropylsulfamoyl)-2-methoxyphenyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 55547898
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 55768690
N-[cyclopentyl(thiophen-2-yl)methyl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 47031424
N-(2,4-dichlorophenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 36709848
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 55542529
N-(2-chloro-4-fluorophenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 55542286
N-[3-(aminomethyl)pentan-3-yl]-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide
CID 119570514
3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]-N-(1-phenylcyclobutyl)benzamide
CID 52558209

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclopentylsulfonylphenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide?
The IUPAC name of N-(4-cyclopentylsulfonylphenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide (CID 55611099) is N-(4-cyclopentylsulfonylphenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide.
What is the SMILES notation for N-(4-cyclopentylsulfonylphenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide?
The canonical SMILES for N-(4-cyclopentylsulfonylphenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide is O=C(Nc1ccc(S(=O)(=O)C2CCCC2)cc1)c1cccc(CN2C(=O)CSC2=O)c1.
What is the InChIKey of N-(4-cyclopentylsulfonylphenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide?
The InChIKey is BILJUTXLJYTFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S2/c25-20-14-30-22(27)24(20)13-15-4-3-5-16(12-15)21(26)23-17-8-10-19(11-9-17)31(28,29)18-6-1-2-7-18/h3-5,8-12,18H,1-2,6-7,13-14H2,(H,23,26).
What are the key properties of N-(4-cyclopentylsulfonylphenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide?
N-(4-cyclopentylsulfonylphenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide has a molecular weight of 458.56 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclopentylsulfonylphenyl)-3-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzamide is sourced from PubChem (CID 55611099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).