4-[(2-ethyl-2-hydroxybutyl)sulfamoylmethyl]benzoic acid

C14H21NO5S — CID 65105756

IUPAC4-[(2-ethyl-2-hydroxybutyl)sulfamoylmethyl]benzoic acid
SMILESCCC(O)(CC)CNS(=O)(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H21NO5S/c1-3-14(18,4-2)10-15-21(19,20)9-11-5-7-12(8-6-11)13(16)17/h5-8,15,18H,3-4,9-10H2,1-2H3,(H,16,17)
InChIKeySMXHQCAFAXLBID-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.36
Rot. Bonds8

About 4-[(2-ethyl-2-hydroxybutyl)sulfamoylmethyl]benzoic acid

4-[(2-ethyl-2-hydroxybutyl)sulfamoylmethyl]benzoic acid (PubChem CID 65105756) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 4-[(2-ethyl-2-hydroxybutyl)sulfamoylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-ethyl-2-hydroxybutyl)sulfamoylmethyl]benzoic acid
PubChem CID65105756
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name4-[(2-ethyl-2-hydroxybutyl)sulfamoylmethyl]benzoic acid
SMILESCCC(O)(CC)CNS(=O)(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H21NO5S/c1-3-14(18,4-2)10-15-21(19,20)9-11-5-7-12(8-6-11)13(16)17/h5-8,15,18H,3-4,9-10H2,1-2H3,(H,16,17)
InChIKeySMXHQCAFAXLBID-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

Analyze 4-[(2-ethyl-2-hydroxybutyl)sulfamoylmethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1-hydroxy-2-methylbutan-2-yl)sulfamoylmethyl]benzoic acid
CID 64549094
4-(2-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499045
4-[2-(dimethylamino)propylsulfamoylmethyl]benzoic acid
CID 61042934
4-(prop-2-enylsulfamoylmethyl)benzoic acid
CID 43362558
4-[(1-hydroxy-3-methylpentan-3-yl)sulfamoylmethyl]benzoic acid
CID 106168479
4-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzoic acid
CID 79351658
4-(hexan-3-ylsulfamoylmethyl)benzoic acid
CID 62119651
4-[(5-methyl-1,3-oxazol-2-yl)methylsulfamoylmethyl]benzoic acid
CID 106370360
4-[(2-ethyltriazol-4-yl)methylsulfamoylmethyl]benzoic acid
CID 167840333
4-[2-(2-methyl-1,3-thiazol-4-yl)ethylsulfamoylmethyl]benzoic acid
CID 166178742
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-[(2-ethyl-2-hydroxybutyl)sulfamoylmethyl]benzoic acid?
The IUPAC name of 4-[(2-ethyl-2-hydroxybutyl)sulfamoylmethyl]benzoic acid (CID 65105756) is 4-[(2-ethyl-2-hydroxybutyl)sulfamoylmethyl]benzoic acid.
What is the SMILES notation for 4-[(2-ethyl-2-hydroxybutyl)sulfamoylmethyl]benzoic acid?
The canonical SMILES for 4-[(2-ethyl-2-hydroxybutyl)sulfamoylmethyl]benzoic acid is CCC(O)(CC)CNS(=O)(=O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2-ethyl-2-hydroxybutyl)sulfamoylmethyl]benzoic acid?
The InChIKey is SMXHQCAFAXLBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-3-14(18,4-2)10-15-21(19,20)9-11-5-7-12(8-6-11)13(16)17/h5-8,15,18H,3-4,9-10H2,1-2H3,(H,16,17).
What are the key properties of 4-[(2-ethyl-2-hydroxybutyl)sulfamoylmethyl]benzoic acid?
4-[(2-ethyl-2-hydroxybutyl)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-[(2-ethyl-2-hydroxybutyl)sulfamoylmethyl]benzoic acid is sourced from PubChem (CID 65105756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).