4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoylmethyl]benzoic acid

C14H21NO5S — CID 61247158

IUPAC4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoylmethyl]benzoic acid
SMILESCC(C)CC(CO)NS(=O)(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H21NO5S/c1-10(2)7-13(8-16)15-21(19,20)9-11-3-5-12(6-4-11)14(17)18/h3-6,10,13,15-16H,7-9H2,1-2H3,(H,17,18)
InChIKeyXLTPKWONPAPVJC-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.21
Rot. Bonds8

About 4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoylmethyl]benzoic acid

4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoylmethyl]benzoic acid (PubChem CID 61247158) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoylmethyl]benzoic acid
PubChem CID61247158
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoylmethyl]benzoic acid
SMILESCC(C)CC(CO)NS(=O)(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H21NO5S/c1-10(2)7-13(8-16)15-21(19,20)9-11-3-5-12(6-4-11)14(17)18/h3-6,10,13,15-16H,7-9H2,1-2H3,(H,17,18)
InChIKeyXLTPKWONPAPVJC-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

4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoic acid
CID 79254320
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoylmethyl]benzoic acid
CID 79253818
4-(hexan-3-ylsulfamoylmethyl)benzoic acid
CID 62119651
4-[[[4-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122031179
4-(2-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499045
4-[(1-methoxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoic acid
CID 65047886
3-(1-hydroxybutan-2-ylsulfamoylmethyl)benzoic acid
CID 43498960
2-[4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoyl]phenyl]acetic acid
CID 61245697
4-[2-(dimethylamino)propylsulfamoylmethyl]benzoic acid
CID 61042934
4-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzoic acid
CID 79351658
methyl 4-[(4-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoate
CID 115754806
4-(2-hydroxypropylsulfonylmethyl)benzoic acid
CID 66878090

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoylmethyl]benzoic acid?
The IUPAC name of 4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoylmethyl]benzoic acid (CID 61247158) is 4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoylmethyl]benzoic acid.
What is the SMILES notation for 4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoylmethyl]benzoic acid?
The canonical SMILES for 4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoylmethyl]benzoic acid is CC(C)CC(CO)NS(=O)(=O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoylmethyl]benzoic acid?
The InChIKey is XLTPKWONPAPVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-10(2)7-13(8-16)15-21(19,20)9-11-3-5-12(6-4-11)14(17)18/h3-6,10,13,15-16H,7-9H2,1-2H3,(H,17,18).
What are the key properties of 4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoylmethyl]benzoic acid?
4-[(1-hydroxy-4-methylpentan-2-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 4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoylmethyl]benzoic acid is sourced from PubChem (CID 61247158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).