2-[4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]phenyl]acetic acid

C14H21NO5S — CID 61245697

IUPAC2-[4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]phenyl]acetic acid
SMILESCC(C)CC(CO)NS(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H21NO5S/c1-10(2)7-12(9-16)15-21(19,20)13-5-3-11(4-6-13)8-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)
InChIKeyQSASKOMSYPZHQF-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.00
Rot. Bonds8

About 2-[4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]phenyl]acetic acid

2-[4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]phenyl]acetic acid (PubChem CID 61245697) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]phenyl]acetic acid
PubChem CID61245697
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name2-[4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]phenyl]acetic acid
SMILESCC(C)CC(CO)NS(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H21NO5S/c1-10(2)7-12(9-16)15-21(19,20)13-5-3-11(4-6-13)8-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)
InChIKeyQSASKOMSYPZHQF-UHFFFAOYSA-N
XLogP1.00
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 ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-hydroxy-4-methylpentan-2-yl)-4-propylbenzenesulfonamide
CID 61246381
4-bromo-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide
CID 10472170
N-(1-hydroxy-4-methylpentan-2-yl)-4-iodobenzenesulfonamide
CID 61247517
2-[4-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]acetic acid
CID 61464585
2-[4-[(5-hydroxy-4-methylpentyl)sulfamoyl]phenyl]acetic acid
CID 106155951
2-[4-[[2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoyl]amino]phenyl]acetic acid
CID 54410070
N-[(2S)-1-hydroxybutan-2-yl]-4-(2-methylpropyl)benzenesulfonamide
CID 104981895
2-[4-(5-methylhexylsulfamoyl)phenyl]acetic acid
CID 115324996
2-[4-[[(1R)-1-thiophen-2-ylethyl]sulfamoyl]phenyl]acetic acid
CID 81389151
2-[(4-fluorophenyl)sulfonylamino]-N-(1-hydroxy-4-methylpentan-2-yl)-3-methylbutanamide
CID 22221660
4-ethyl-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 67276511
2-[4-(3-methylbutylsulfonyl)phenyl]acetic acid
CID 43440376

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]phenyl]acetic acid (CID 61245697) is 2-[4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]phenyl]acetic acid is CC(C)CC(CO)NS(=O)(=O)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]phenyl]acetic acid?
The InChIKey is QSASKOMSYPZHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-10(2)7-12(9-16)15-21(19,20)13-5-3-11(4-6-13)8-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]phenyl]acetic acid?
2-[4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]phenyl]acetic acid has a molecular weight of 315.39 g/mol, XLogP of 1.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]phenyl]acetic acid is sourced from PubChem (CID 61245697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).