3,4-dimethyl-5-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]sulfamoyl]benzoic acid

C21H24N2O6S — CID 51515581

IUPAC3,4-dimethyl-5-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]sulfamoyl]benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c1C
InChIInChI=1S/C21H24N2O6S/c1-13-10-15(21(25)26)11-19(14(13)2)30(27,28)23-18-8-4-3-7-17(18)20(24)22-12-16-6-5-9-29-16/h3-4,7-8,10-11,16,23H,5-6,9,12H2,1-2H3,(H,22,24)(H,25,26)/t16-/m1/s1
InChIKeyFBNIEKKQVJRICV-MRXNPFEDSA-N
MW432.50 g/mol
LogP2.71
Rot. Bonds7

About 3,4-dimethyl-5-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]sulfamoyl]benzoic acid

3,4-dimethyl-5-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]sulfamoyl]benzoic acid (PubChem CID 51515581) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is 3,4-dimethyl-5-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3,4-dimethyl-5-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]sulfamoyl]benzoic acid
PubChem CID51515581
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name3,4-dimethyl-5-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]sulfamoyl]benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c1C
InChIInChI=1S/C21H24N2O6S/c1-13-10-15(21(25)26)11-19(14(13)2)30(27,28)23-18-8-4-3-7-17(18)20(24)22-12-16-6-5-9-29-16/h3-4,7-8,10-11,16,23H,5-6,9,12H2,1-2H3,(H,22,24)(H,25,26)/t16-/m1/s1
InChIKeyFBNIEKKQVJRICV-MRXNPFEDSA-N
XLogP2.71
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3,4-dimethyl-5-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]sulfamoyl]benzoic acid with MolForge

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Related Compounds

2-[(5-bromo-2-methylphenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 25331442
2-(benzenesulfonamido)-N-(oxolan-2-ylmethyl)benzamide
CID 2981527
2-[(3-chloro-2-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 55902296
2-[(4-methoxy-2,3-dimethylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 133202124
dimethyl 2-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 26268965
2-[(2-chlorophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17491650
2-[(2,5-difluorophenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 40821093
2-[(2,5-difluorophenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 40821094
2-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 133189831
2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17491121
2-[(2,5-dimethoxyphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 8843784
N-[[(2S)-oxolan-2-yl]methyl]-2-[(2,3,4-trifluorophenyl)sulfonylamino]benzamide
CID 8843726

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 3,4-dimethyl-5-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]sulfamoyl]benzoic acid (CID 51515581) is 3,4-dimethyl-5-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3,4-dimethyl-5-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3,4-dimethyl-5-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]sulfamoyl]benzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c1C.
What is the InChIKey of 3,4-dimethyl-5-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]sulfamoyl]benzoic acid?
The InChIKey is FBNIEKKQVJRICV-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-13-10-15(21(25)26)11-19(14(13)2)30(27,28)23-18-8-4-3-7-17(18)20(24)22-12-16-6-5-9-29-16/h3-4,7-8,10-11,16,23H,5-6,9,12H2,1-2H3,(H,22,24)(H,25,26)/t16-/m1/s1.
What are the key properties of 3,4-dimethyl-5-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]sulfamoyl]benzoic acid?
3,4-dimethyl-5-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]sulfamoyl]benzoic acid has a molecular weight of 432.50 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 51515581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).