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

C14H21NO5S — CID 106168479

IUPAC4-[(1-hydroxy-3-methylpentan-3-yl)sulfamoylmethyl]benzoic acid
SMILESCCC(C)(CCO)NS(=O)(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H21NO5S/c1-3-14(2,8-9-16)15-21(19,20)10-11-4-6-12(7-5-11)13(17)18/h4-7,15-16H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyQPJCXZYETBVZIA-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.36
Rot. Bonds8

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

4-[(1-hydroxy-3-methylpentan-3-yl)sulfamoylmethyl]benzoic acid (PubChem CID 106168479) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 4-[(1-hydroxy-3-methylpentan-3-yl)sulfamoylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1-hydroxy-3-methylpentan-3-yl)sulfamoylmethyl]benzoic acid
PubChem CID106168479
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name4-[(1-hydroxy-3-methylpentan-3-yl)sulfamoylmethyl]benzoic acid
SMILESCCC(C)(CCO)NS(=O)(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H21NO5S/c1-3-14(2,8-9-16)15-21(19,20)10-11-4-6-12(7-5-11)13(17)18/h4-7,15-16H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyQPJCXZYETBVZIA-UHFFFAOYSA-N
XLogP1.36
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 ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1-hydroxy-2-methylbutan-2-yl)sulfamoylmethyl]benzoic acid
CID 64549094
3-[(1-hydroxy-3-methylpentan-3-yl)sulfamoyl]-4-methylbenzoic acid
CID 106168429
4-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide
CID 106329112
1-[4-(ethylaminomethyl)phenyl]-N-(3-methylpentan-3-yl)methanesulfonamide
CID 106331914
4-[(2-ethyl-2-hydroxybutyl)sulfamoylmethyl]benzoic acid
CID 65105756
4-[2-[(1-hydroxy-3-methylpentan-3-yl)amino]ethoxy]benzoic acid
CID 106178163
4-(2-methylbutan-2-ylsulfamoylmethyl)benzenecarbothioamide
CID 28524624
4-[(1-hydroxy-3-methylpentan-3-yl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 106168460
4-(2-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499045
3-amino-4-[(1-hydroxy-3-methylpentan-3-yl)sulfamoyl]benzamide
CID 106165205
4-[[[4-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122031179
4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoic acid
CID 79254320

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-3-methylpentan-3-yl)sulfamoylmethyl]benzoic acid?
The IUPAC name of 4-[(1-hydroxy-3-methylpentan-3-yl)sulfamoylmethyl]benzoic acid (CID 106168479) is 4-[(1-hydroxy-3-methylpentan-3-yl)sulfamoylmethyl]benzoic acid.
What is the SMILES notation for 4-[(1-hydroxy-3-methylpentan-3-yl)sulfamoylmethyl]benzoic acid?
The canonical SMILES for 4-[(1-hydroxy-3-methylpentan-3-yl)sulfamoylmethyl]benzoic acid is CCC(C)(CCO)NS(=O)(=O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1-hydroxy-3-methylpentan-3-yl)sulfamoylmethyl]benzoic acid?
The InChIKey is QPJCXZYETBVZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-3-14(2,8-9-16)15-21(19,20)10-11-4-6-12(7-5-11)13(17)18/h4-7,15-16H,3,8-10H2,1-2H3,(H,17,18).
What are the key properties of 4-[(1-hydroxy-3-methylpentan-3-yl)sulfamoylmethyl]benzoic acid?
4-[(1-hydroxy-3-methylpentan-3-yl)sulfamoylmethyl]benzoic acid has a molecular weight of 315.39 g/mol, XLogP of 1.36, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxy-3-methylpentan-3-yl)sulfamoylmethyl]benzoic acid is sourced from PubChem (CID 106168479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).