2-[4-[(5-hydroxy-4-methylpentyl)sulfamoyl]phenyl]acetic acid

C14H21NO5S — CID 106155951

IUPAC2-[4-[(5-hydroxy-4-methylpentyl)sulfamoyl]phenyl]acetic acid
SMILESCC(CO)CCCNS(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H21NO5S/c1-11(10-16)3-2-8-15-21(19,20)13-6-4-12(5-7-13)9-14(17)18/h4-7,11,15-16H,2-3,8-10H2,1H3,(H,17,18)
InChIKeyFMBFXSUICGUZOY-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.00
Rot. Bonds9

About 2-[4-[(5-hydroxy-4-methylpentyl)sulfamoyl]phenyl]acetic acid

2-[4-[(5-hydroxy-4-methylpentyl)sulfamoyl]phenyl]acetic acid (PubChem CID 106155951) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[4-[(5-hydroxy-4-methylpentyl)sulfamoyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-hydroxy-4-methylpentyl)sulfamoyl]phenyl]acetic acid
PubChem CID106155951
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name2-[4-[(5-hydroxy-4-methylpentyl)sulfamoyl]phenyl]acetic acid
SMILESCC(CO)CCCNS(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H21NO5S/c1-11(10-16)3-2-8-15-21(19,20)13-6-4-12(5-7-13)9-14(17)18/h4-7,11,15-16H,2-3,8-10H2,1H3,(H,17,18)
InChIKeyFMBFXSUICGUZOY-UHFFFAOYSA-N
XLogP1.00
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(5-methylhexylsulfamoyl)phenyl]acetic acid
CID 115324996
4-(2-chloroethyl)-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide
CID 103858988
5-[(5-hydroxy-4-methylpentyl)sulfamoyl]-2-methylbenzoic acid
CID 106155990
2-[4-(2-methylbutylsulfamoyl)phenyl]acetic acid
CID 62694334
2-[4-(2,3-dimethylbutylsulfamoyl)phenyl]acetic acid
CID 64568245
2-[4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]phenyl]acetic acid
CID 61245697
2-[4-[(3-methoxy-3-oxopropyl)sulfamoyl]phenyl]acetic acid
CID 43665896
4-(bromomethyl)-N-(4-hydroxypentyl)benzenesulfonamide
CID 106137487
2-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]acetic acid
CID 83116835
2-[4-[2-[(4-acetylphenyl)sulfonylamino]ethyl]phenyl]acetic acid
CID 12945846
2-[4-(2-cyanopropylsulfamoyl)phenyl]acetic acid
CID 62668415
4-(hydroxymethyl)-N-(7-methyloctyl)benzenesulfonamide
CID 107818586

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-hydroxy-4-methylpentyl)sulfamoyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(5-hydroxy-4-methylpentyl)sulfamoyl]phenyl]acetic acid (CID 106155951) is 2-[4-[(5-hydroxy-4-methylpentyl)sulfamoyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(5-hydroxy-4-methylpentyl)sulfamoyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(5-hydroxy-4-methylpentyl)sulfamoyl]phenyl]acetic acid is CC(CO)CCCNS(=O)(=O)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[(5-hydroxy-4-methylpentyl)sulfamoyl]phenyl]acetic acid?
The InChIKey is FMBFXSUICGUZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-11(10-16)3-2-8-15-21(19,20)13-6-4-12(5-7-13)9-14(17)18/h4-7,11,15-16H,2-3,8-10H2,1H3,(H,17,18).
What are the key properties of 2-[4-[(5-hydroxy-4-methylpentyl)sulfamoyl]phenyl]acetic acid?
2-[4-[(5-hydroxy-4-methylpentyl)sulfamoyl]phenyl]acetic acid has a molecular weight of 315.39 g/mol, XLogP of 1.00, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-hydroxy-4-methylpentyl)sulfamoyl]phenyl]acetic acid is sourced from PubChem (CID 106155951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).