3-(oxan-4-ylmethylsulfamoylmethyl)benzoic acid

C14H19NO5S — CID 63713772

IUPAC3-(oxan-4-ylmethylsulfamoylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CS(=O)(=O)NCC2CCOCC2)c1
InChIInChI=1S/C14H19NO5S/c16-14(17)13-3-1-2-12(8-13)10-21(18,19)15-9-11-4-6-20-7-5-11/h1-3,8,11,15H,4-7,9-10H2,(H,16,17)
InChIKeyDNSTUIZTTIXMPO-UHFFFAOYSA-N
MW313.37 g/mol
LogP1.23
Rot. Bonds6

About 3-(oxan-4-ylmethylsulfamoylmethyl)benzoic acid

3-(oxan-4-ylmethylsulfamoylmethyl)benzoic acid (PubChem CID 63713772) has the molecular formula C14H19NO5S and a molecular weight of 313.37 g/mol. Its IUPAC name is 3-(oxan-4-ylmethylsulfamoylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(oxan-4-ylmethylsulfamoylmethyl)benzoic acid
PubChem CID63713772
Molecular FormulaC14H19NO5S
Molecular Weight313.37 g/mol
Exact Mass313.10
IUPAC Name3-(oxan-4-ylmethylsulfamoylmethyl)benzoic acid
SMILESO=C(O)c1cccc(CS(=O)(=O)NCC2CCOCC2)c1
InChIInChI=1S/C14H19NO5S/c16-14(17)13-3-1-2-12(8-13)10-21(18,19)15-9-11-4-6-20-7-5-11/h1-3,8,11,15H,4-7,9-10H2,(H,16,17)
InChIKeyDNSTUIZTTIXMPO-UHFFFAOYSA-N
XLogP1.23
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(benzylsulfamoylmethyl)benzoic acid
CID 43362532
3-[(2-methylcyclopentyl)methylsulfamoylmethyl]benzoic acid
CID 107416749
3-[[2-(oxan-4-yl)ethylamino]methyl]benzoic acid
CID 115221817
1-[4-(aminomethyl)phenyl]-N-(oxan-4-ylmethyl)methanesulfonamide
CID 63713652
3-(2,3-dihydro-1H-inden-1-ylmethylsulfamoylmethyl)benzoic acid
CID 166239296
3-[(2-methyloxolan-3-yl)sulfamoylmethyl]benzoic acid
CID 82725233
3-(cyclohexylmethylsulfamoylmethyl)benzenecarbothioamide
CID 61000252
3-[(2-methoxy-2-oxoethyl)sulfamoylmethyl]benzoic acid
CID 43362438
3-(2-pyrrol-1-ylethylsulfamoylmethyl)benzoic acid
CID 106390646
3-(3-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499122
N-(cyclopropylmethyl)-1-(3-fluorophenyl)methanesulfonamide
CID 56513002
3-(1H-pyrrol-3-ylmethylsulfamoylmethyl)benzoic acid
CID 106384516

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-ylmethylsulfamoylmethyl)benzoic acid?
The IUPAC name of 3-(oxan-4-ylmethylsulfamoylmethyl)benzoic acid (CID 63713772) is 3-(oxan-4-ylmethylsulfamoylmethyl)benzoic acid.
What is the SMILES notation for 3-(oxan-4-ylmethylsulfamoylmethyl)benzoic acid?
The canonical SMILES for 3-(oxan-4-ylmethylsulfamoylmethyl)benzoic acid is O=C(O)c1cccc(CS(=O)(=O)NCC2CCOCC2)c1.
What is the InChIKey of 3-(oxan-4-ylmethylsulfamoylmethyl)benzoic acid?
The InChIKey is DNSTUIZTTIXMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c16-14(17)13-3-1-2-12(8-13)10-21(18,19)15-9-11-4-6-20-7-5-11/h1-3,8,11,15H,4-7,9-10H2,(H,16,17).
What are the key properties of 3-(oxan-4-ylmethylsulfamoylmethyl)benzoic acid?
3-(oxan-4-ylmethylsulfamoylmethyl)benzoic acid has a molecular weight of 313.37 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-ylmethylsulfamoylmethyl)benzoic acid is sourced from PubChem (CID 63713772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).