4-[[(4-methyl-2-phenylsulfanylbenzoyl)amino]methyl]oxane-4-carboxylic acid

C21H23NO4S — CID 120542234

IUPAC4-[[(4-methyl-2-phenylsulfanylbenzoyl)amino]methyl]oxane-4-carboxylic acid
SMILESCc1ccc(C(=O)NCC2(C(=O)O)CCOCC2)c(Sc2ccccc2)c1
InChIInChI=1S/C21H23NO4S/c1-15-7-8-17(18(13-15)27-16-5-3-2-4-6-16)19(23)22-14-21(20(24)25)9-11-26-12-10-21/h2-8,13H,9-12,14H2,1H3,(H,22,23)(H,24,25)
InChIKeyMKKWIXZHNYSKFD-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.76
Rot. Bonds6

About 4-[[(4-methyl-2-phenylsulfanylbenzoyl)amino]methyl]oxane-4-carboxylic acid

4-[[(4-methyl-2-phenylsulfanylbenzoyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 120542234) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 4-[[(4-methyl-2-phenylsulfanylbenzoyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-methyl-2-phenylsulfanylbenzoyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID120542234
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name4-[[(4-methyl-2-phenylsulfanylbenzoyl)amino]methyl]oxane-4-carboxylic acid
SMILESCc1ccc(C(=O)NCC2(C(=O)O)CCOCC2)c(Sc2ccccc2)c1
InChIInChI=1S/C21H23NO4S/c1-15-7-8-17(18(13-15)27-16-5-3-2-4-6-16)19(23)22-14-21(20(24)25)9-11-26-12-10-21/h2-8,13H,9-12,14H2,1H3,(H,22,23)(H,24,25)
InChIKeyMKKWIXZHNYSKFD-UHFFFAOYSA-N
XLogP3.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(4-methyl-2-phenylsulfanylbenzoyl)amino]methyl]oxane-4-carboxylic acid with MolForge

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Related Compounds

4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438527
4-[[(2,4-dimethylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438197
4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438299
4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 82809123
1-[[(2-hydroxy-4-methylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113311867
N-(3-amino-3-oxopropyl)-4-methyl-2-phenylsulfanylbenzamide
CID 75503685
4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438275
4-[[[2-(2,4-dimethylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541962
4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542666
4-[[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542073
4-[[(2-bromo-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438483
4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438418

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-methyl-2-phenylsulfanylbenzoyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(4-methyl-2-phenylsulfanylbenzoyl)amino]methyl]oxane-4-carboxylic acid (CID 120542234) is 4-[[(4-methyl-2-phenylsulfanylbenzoyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(4-methyl-2-phenylsulfanylbenzoyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(4-methyl-2-phenylsulfanylbenzoyl)amino]methyl]oxane-4-carboxylic acid is Cc1ccc(C(=O)NCC2(C(=O)O)CCOCC2)c(Sc2ccccc2)c1.
What is the InChIKey of 4-[[(4-methyl-2-phenylsulfanylbenzoyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is MKKWIXZHNYSKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-15-7-8-17(18(13-15)27-16-5-3-2-4-6-16)19(23)22-14-21(20(24)25)9-11-26-12-10-21/h2-8,13H,9-12,14H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 4-[[(4-methyl-2-phenylsulfanylbenzoyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(4-methyl-2-phenylsulfanylbenzoyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 385.49 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-methyl-2-phenylsulfanylbenzoyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).