3-[(1-hydroxy-4-methylpentan-3-yl)sulfamoylmethyl]benzoic acid

C14H21NO5S — CID 106348589

IUPAC3-[(1-hydroxy-4-methylpentan-3-yl)sulfamoylmethyl]benzoic acid
SMILESCC(C)C(CCO)NS(=O)(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C14H21NO5S/c1-10(2)13(6-7-16)15-21(19,20)9-11-4-3-5-12(8-11)14(17)18/h3-5,8,10,13,15-16H,6-7,9H2,1-2H3,(H,17,18)
InChIKeyZEPMVYFWOYSOSN-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.21
Rot. Bonds8

About 3-[(1-hydroxy-4-methylpentan-3-yl)sulfamoylmethyl]benzoic acid

3-[(1-hydroxy-4-methylpentan-3-yl)sulfamoylmethyl]benzoic acid (PubChem CID 106348589) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-[(1-hydroxy-4-methylpentan-3-yl)sulfamoylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(1-hydroxy-4-methylpentan-3-yl)sulfamoylmethyl]benzoic acid
PubChem CID106348589
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name3-[(1-hydroxy-4-methylpentan-3-yl)sulfamoylmethyl]benzoic acid
SMILESCC(C)C(CCO)NS(=O)(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C14H21NO5S/c1-10(2)13(6-7-16)15-21(19,20)9-11-4-3-5-12(8-11)14(17)18/h3-5,8,10,13,15-16H,6-7,9H2,1-2H3,(H,17,18)
InChIKeyZEPMVYFWOYSOSN-UHFFFAOYSA-N
XLogP1.21
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzoic acid
CID 106350971
1-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-3-yl)methanesulfonamide
CID 103836250
3-(1-hydroxybutan-2-ylsulfamoylmethyl)benzoic acid
CID 43498960
3-(but-3-en-2-ylsulfamoylmethyl)benzoic acid
CID 113480815
3-(1-thiophen-2-ylethylsulfamoylmethyl)benzoic acid
CID 43173275
4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoic acid
CID 79254320
3-(3-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499122
N-(1-hydroxy-4-methylpentan-3-yl)-2-phenylethanesulfonamide
CID 103697877
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoylmethyl]benzoic acid
CID 79253818
3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 103256513
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoylmethyl]benzoic acid
CID 107848248
3-(benzylsulfamoylmethyl)benzoic acid
CID 43362532

Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxy-4-methylpentan-3-yl)sulfamoylmethyl]benzoic acid?
The IUPAC name of 3-[(1-hydroxy-4-methylpentan-3-yl)sulfamoylmethyl]benzoic acid (CID 106348589) is 3-[(1-hydroxy-4-methylpentan-3-yl)sulfamoylmethyl]benzoic acid.
What is the SMILES notation for 3-[(1-hydroxy-4-methylpentan-3-yl)sulfamoylmethyl]benzoic acid?
The canonical SMILES for 3-[(1-hydroxy-4-methylpentan-3-yl)sulfamoylmethyl]benzoic acid is CC(C)C(CCO)NS(=O)(=O)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(1-hydroxy-4-methylpentan-3-yl)sulfamoylmethyl]benzoic acid?
The InChIKey is ZEPMVYFWOYSOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-10(2)13(6-7-16)15-21(19,20)9-11-4-3-5-12(8-11)14(17)18/h3-5,8,10,13,15-16H,6-7,9H2,1-2H3,(H,17,18).
What are the key properties of 3-[(1-hydroxy-4-methylpentan-3-yl)sulfamoylmethyl]benzoic acid?
3-[(1-hydroxy-4-methylpentan-3-yl)sulfamoylmethyl]benzoic acid has a molecular weight of 315.39 g/mol, XLogP of 1.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxy-4-methylpentan-3-yl)sulfamoylmethyl]benzoic acid is sourced from PubChem (CID 106348589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).