4-[[3,6-dihydro-2H-pyran-5-ylmethyl(methyl)sulfamoyl]methyl]benzoic acid

C15H19NO5S — CID 146135367

IUPAC4-[[3,6-dihydro-2H-pyran-5-ylmethyl(methyl)sulfamoyl]methyl]benzoic acid
SMILESCN(CC1=CCCOC1)S(=O)(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H19NO5S/c1-16(9-13-3-2-8-21-10-13)22(19,20)11-12-4-6-14(7-5-12)15(17)18/h3-7H,2,8-11H2,1H3,(H,17,18)
InChIKeyWUGZJACYJPLSBI-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.49
Rot. Bonds6

About 4-[[3,6-dihydro-2H-pyran-5-ylmethyl(methyl)sulfamoyl]methyl]benzoic acid

4-[[3,6-dihydro-2H-pyran-5-ylmethyl(methyl)sulfamoyl]methyl]benzoic acid (PubChem CID 146135367) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is 4-[[3,6-dihydro-2H-pyran-5-ylmethyl(methyl)sulfamoyl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3,6-dihydro-2H-pyran-5-ylmethyl(methyl)sulfamoyl]methyl]benzoic acid
PubChem CID146135367
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name4-[[3,6-dihydro-2H-pyran-5-ylmethyl(methyl)sulfamoyl]methyl]benzoic acid
SMILESCN(CC1=CCCOC1)S(=O)(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H19NO5S/c1-16(9-13-3-2-8-21-10-13)22(19,20)11-12-4-6-14(7-5-12)15(17)18/h3-7H,2,8-11H2,1H3,(H,17,18)
InChIKeyWUGZJACYJPLSBI-UHFFFAOYSA-N
XLogP1.49
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2-methoxy-2-oxoethyl)-methylsulfamoyl]methyl]benzoic acid
CID 43362585
4-[[cyclopropylmethyl(methyl)sulfamoyl]methyl]benzoic acid
CID 60952320
4-[[methyl(thiophen-3-ylmethyl)sulfamoyl]methyl]benzoic acid
CID 43528166
methyl 4-[[(4-methoxyphenyl)methyl-methylsulfamoyl]methyl]benzoate
CID 46770861
4-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
CID 43611411
4-[[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]benzoic acid
CID 61206238
4-[[ethylsulfonyl(methyl)amino]methyl]-N-methylbenzamide
CID 47371529
methyl 4-[[(3,4-dichlorophenyl)methyl-methylsulfamoyl]methyl]benzoate
CID 112822994
4-[[cyclopentylsulfonyl(methyl)amino]methyl]benzoic acid
CID 105360749
4-[[methyl(2-methylpropylsulfamoyl)amino]methyl]benzoic acid
CID 114814469
4-[bis(prop-2-enyl)sulfamoylmethyl]benzoic acid
CID 43362563
N-benzyl-1-[4-[(cyclopropylamino)methyl]phenyl]-N-methylmethanesulfonamide
CID 113241813

Frequently Asked Questions

What is the IUPAC name of 4-[[3,6-dihydro-2H-pyran-5-ylmethyl(methyl)sulfamoyl]methyl]benzoic acid?
The IUPAC name of 4-[[3,6-dihydro-2H-pyran-5-ylmethyl(methyl)sulfamoyl]methyl]benzoic acid (CID 146135367) is 4-[[3,6-dihydro-2H-pyran-5-ylmethyl(methyl)sulfamoyl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3,6-dihydro-2H-pyran-5-ylmethyl(methyl)sulfamoyl]methyl]benzoic acid?
The canonical SMILES for 4-[[3,6-dihydro-2H-pyran-5-ylmethyl(methyl)sulfamoyl]methyl]benzoic acid is CN(CC1=CCCOC1)S(=O)(=O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3,6-dihydro-2H-pyran-5-ylmethyl(methyl)sulfamoyl]methyl]benzoic acid?
The InChIKey is WUGZJACYJPLSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-16(9-13-3-2-8-21-10-13)22(19,20)11-12-4-6-14(7-5-12)15(17)18/h3-7H,2,8-11H2,1H3,(H,17,18).
What are the key properties of 4-[[3,6-dihydro-2H-pyran-5-ylmethyl(methyl)sulfamoyl]methyl]benzoic acid?
4-[[3,6-dihydro-2H-pyran-5-ylmethyl(methyl)sulfamoyl]methyl]benzoic acid has a molecular weight of 325.39 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,6-dihydro-2H-pyran-5-ylmethyl(methyl)sulfamoyl]methyl]benzoic acid is sourced from PubChem (CID 146135367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).