3-[(1-hydroxy-3-methylpentan-3-yl)sulfamoyl]-4-methylbenzoic acid

C14H21NO5S — CID 106168429

IUPAC3-[(1-hydroxy-3-methylpentan-3-yl)sulfamoyl]-4-methylbenzoic acid
SMILESCCC(C)(CCO)NS(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C14H21NO5S/c1-4-14(3,7-8-16)15-21(19,20)12-9-11(13(17)18)6-5-10(12)2/h5-6,9,15-16H,4,7-8H2,1-3H3,(H,17,18)
InChIKeyWSCDMZSRISJRQD-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.52
Rot. Bonds7

About 3-[(1-hydroxy-3-methylpentan-3-yl)sulfamoyl]-4-methylbenzoic acid

3-[(1-hydroxy-3-methylpentan-3-yl)sulfamoyl]-4-methylbenzoic acid (PubChem CID 106168429) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-[(1-hydroxy-3-methylpentan-3-yl)sulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(1-hydroxy-3-methylpentan-3-yl)sulfamoyl]-4-methylbenzoic acid
PubChem CID106168429
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name3-[(1-hydroxy-3-methylpentan-3-yl)sulfamoyl]-4-methylbenzoic acid
SMILESCCC(C)(CCO)NS(=O)(=O)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C14H21NO5S/c1-4-14(3,7-8-16)15-21(19,20)12-9-11(13(17)18)6-5-10(12)2/h5-6,9,15-16H,4,7-8H2,1-3H3,(H,17,18)
InChIKeyWSCDMZSRISJRQD-UHFFFAOYSA-N
XLogP1.52
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 64550339
4-[(1-hydroxy-3-methylpentan-3-yl)sulfamoylmethyl]benzoic acid
CID 106168479
4-[(1-hydroxy-3-methylpentan-3-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 106168460
3,4-dimethyl-5-(3-methylpentan-3-ylsulfamoyl)benzoic acid
CID 106328337
3-amino-4-[(1-hydroxy-3-methylpentan-3-yl)sulfamoyl]benzamide
CID 106165205
3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 64551163
3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid
CID 107316564
3-(hydrazinesulfonyl)-4-methylbenzoic acid
CID 12639642
N-(1-amino-3-methylpentan-3-yl)-2,5-dimethylbenzenesulfonamide
CID 106165227
4-methyl-3-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214879
4-methyl-3-(octylsulfamoyl)benzoic acid
CID 100820248
3-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid
CID 106275642

Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxy-3-methylpentan-3-yl)sulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-[(1-hydroxy-3-methylpentan-3-yl)sulfamoyl]-4-methylbenzoic acid (CID 106168429) is 3-[(1-hydroxy-3-methylpentan-3-yl)sulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(1-hydroxy-3-methylpentan-3-yl)sulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[(1-hydroxy-3-methylpentan-3-yl)sulfamoyl]-4-methylbenzoic acid is CCC(C)(CCO)NS(=O)(=O)c1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-[(1-hydroxy-3-methylpentan-3-yl)sulfamoyl]-4-methylbenzoic acid?
The InChIKey is WSCDMZSRISJRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-4-14(3,7-8-16)15-21(19,20)12-9-11(13(17)18)6-5-10(12)2/h5-6,9,15-16H,4,7-8H2,1-3H3,(H,17,18).
What are the key properties of 3-[(1-hydroxy-3-methylpentan-3-yl)sulfamoyl]-4-methylbenzoic acid?
3-[(1-hydroxy-3-methylpentan-3-yl)sulfamoyl]-4-methylbenzoic acid has a molecular weight of 315.39 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxy-3-methylpentan-3-yl)sulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 106168429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).