[4-(oxolan-2-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate

C20H23NO5S — CID 42906139

IUPAC[4-(oxolan-2-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)NCC3CCCO3)cc2)c1
InChIInChI=1S/C20H23NO5S/c1-14-5-6-15(2)19(12-14)27(23,24)26-17-9-7-16(8-10-17)20(22)21-13-18-4-3-11-25-18/h5-10,12,18H,3-4,11,13H2,1-2H3,(H,21,22)
InChIKeyQQAZMPNMTKCOBC-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.98
Rot. Bonds6

About [4-(oxolan-2-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate

[4-(oxolan-2-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate (PubChem CID 42906139) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is [4-(oxolan-2-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[4-(oxolan-2-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
PubChem CID42906139
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name[4-(oxolan-2-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)NCC3CCCO3)cc2)c1
InChIInChI=1S/C20H23NO5S/c1-14-5-6-15(2)19(12-14)27(23,24)26-17-9-7-16(8-10-17)20(22)21-13-18-4-3-11-25-18/h5-10,12,18H,3-4,11,13H2,1-2H3,(H,21,22)
InChIKeyQQAZMPNMTKCOBC-UHFFFAOYSA-N
XLogP2.98
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 2233372
3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 2977769
4-ethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 2850672
2-[(2,5-dimethylphenyl)sulfonyl-methylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 133255030
4-methyl-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 2969540
5-methyl-N-(oxolan-2-ylmethyl)-2-(propylamino)benzamide
CID 62509999
3,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 912572
N-[[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 124761252
4-[(3,4-dimethylphenyl)sulfamoyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 25391523
4-[(3,4-dimethylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 43005963
4,5-difluoro-2-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7391199
4-(2-methylpropoxy)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7394154

Frequently Asked Questions

What is the IUPAC name of [4-(oxolan-2-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate?
The IUPAC name of [4-(oxolan-2-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate (CID 42906139) is [4-(oxolan-2-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate.
What is the SMILES notation for [4-(oxolan-2-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate?
The canonical SMILES for [4-(oxolan-2-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate is Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)NCC3CCCO3)cc2)c1.
What is the InChIKey of [4-(oxolan-2-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate?
The InChIKey is QQAZMPNMTKCOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-14-5-6-15(2)19(12-14)27(23,24)26-17-9-7-16(8-10-17)20(22)21-13-18-4-3-11-25-18/h5-10,12,18H,3-4,11,13H2,1-2H3,(H,21,22).
What are the key properties of [4-(oxolan-2-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate?
[4-(oxolan-2-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate has a molecular weight of 389.47 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxolan-2-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate is sourced from PubChem (CID 42906139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).