2-chloro-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(3-phenylpropyl)benzamide

C20H21ClN2O4S — CID 26833635

IUPAC2-chloro-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(3-phenylpropyl)benzamide
SMILESC[C@H]1CS(=O)(=O)N(c2ccc(C(=O)NCCCc3ccccc3)c(Cl)c2)C1=O
InChIInChI=1S/C20H21ClN2O4S/c1-14-13-28(26,27)23(20(14)25)16-9-10-17(18(21)12-16)19(24)22-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14H,5,8,11,13H2,1H3,(H,22,24)/t14-/m0/s1
InChIKeyBRJRBWWGHKIADI-AWEZNQCLSA-N
MW420.92 g/mol
LogP3.02
Rot. Bonds6

About 2-chloro-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(3-phenylpropyl)benzamide

2-chloro-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(3-phenylpropyl)benzamide (PubChem CID 26833635) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is 2-chloro-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(3-phenylpropyl)benzamide.

Molecular Properties

Compound Name2-chloro-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(3-phenylpropyl)benzamide
PubChem CID26833635
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name2-chloro-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(3-phenylpropyl)benzamide
SMILESC[C@H]1CS(=O)(=O)N(c2ccc(C(=O)NCCCc3ccccc3)c(Cl)c2)C1=O
InChIInChI=1S/C20H21ClN2O4S/c1-14-13-28(26,27)23(20(14)25)16-9-10-17(18(21)12-16)19(24)22-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14H,5,8,11,13H2,1H3,(H,22,24)/t14-/m0/s1
InChIKeyBRJRBWWGHKIADI-AWEZNQCLSA-N
XLogP3.02
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(2-fluorophenyl)methyl]-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20997031
2-chloro-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 20997050
2-chloro-N-(3-phenylpropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20996951
2-chloro-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 26833593
2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20997051
2-chloro-N-[(4-fluorophenyl)methyl]-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20997032
2-chloro-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-prop-2-enylbenzamide
CID 21007236
3-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(2-phenylethyl)benzamide
CID 42347308
2-chloro-N-[(4-methoxyphenyl)methyl]-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide
CID 26833586
2-chloro-4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(4-phenoxyphenyl)benzamide
CID 26833730
2-chloro-N-(3,4-dimethylphenyl)-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20997077
2-chloro-N-(3,4-dimethylphenyl)-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide
CID 26833655

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(3-phenylpropyl)benzamide?
The IUPAC name of 2-chloro-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(3-phenylpropyl)benzamide (CID 26833635) is 2-chloro-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(3-phenylpropyl)benzamide.
What is the SMILES notation for 2-chloro-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(3-phenylpropyl)benzamide?
The canonical SMILES for 2-chloro-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(3-phenylpropyl)benzamide is C[C@H]1CS(=O)(=O)N(c2ccc(C(=O)NCCCc3ccccc3)c(Cl)c2)C1=O.
What is the InChIKey of 2-chloro-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(3-phenylpropyl)benzamide?
The InChIKey is BRJRBWWGHKIADI-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-14-13-28(26,27)23(20(14)25)16-9-10-17(18(21)12-16)19(24)22-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14H,5,8,11,13H2,1H3,(H,22,24)/t14-/m0/s1.
What are the key properties of 2-chloro-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(3-phenylpropyl)benzamide?
2-chloro-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(3-phenylpropyl)benzamide has a molecular weight of 420.92 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(3-phenylpropyl)benzamide is sourced from PubChem (CID 26833635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).