4-(hexan-3-ylsulfamoylmethyl)benzoic acid

C14H21NO4S — CID 62119651

IUPAC4-(hexan-3-ylsulfamoylmethyl)benzoic acid
SMILESCCCC(CC)NS(=O)(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H21NO4S/c1-3-5-13(4-2)15-20(18,19)10-11-6-8-12(9-7-11)14(16)17/h6-9,13,15H,3-5,10H2,1-2H3,(H,16,17)
InChIKeyBOIUQNVLZMYNME-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.38
Rot. Bonds8

About 4-(hexan-3-ylsulfamoylmethyl)benzoic acid

4-(hexan-3-ylsulfamoylmethyl)benzoic acid (PubChem CID 62119651) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 4-(hexan-3-ylsulfamoylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(hexan-3-ylsulfamoylmethyl)benzoic acid
PubChem CID62119651
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name4-(hexan-3-ylsulfamoylmethyl)benzoic acid
SMILESCCCC(CC)NS(=O)(=O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H21NO4S/c1-3-5-13(4-2)15-20(18,19)10-11-6-8-12(9-7-11)14(16)17/h6-9,13,15H,3-5,10H2,1-2H3,(H,16,17)
InChIKeyBOIUQNVLZMYNME-UHFFFAOYSA-N
XLogP2.38
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoylmethyl]benzoic acid
CID 61247158
4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoic acid
CID 79254320
4-[[[4-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122031179
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoylmethyl]benzoic acid
CID 79253818
3-(1-hydroxybutan-2-ylsulfamoylmethyl)benzoic acid
CID 43498960
4-(2-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499045
methyl 4-[[(2S)-butan-2-yl]sulfamoylmethyl]benzoate
CID 28633793
4-[2-(dimethylamino)propylsulfamoylmethyl]benzoic acid
CID 61042934
4-[(1-methoxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoic acid
CID 65047886
4-[(2-ethyl-2-hydroxybutyl)sulfamoylmethyl]benzoic acid
CID 65105756
4-[(2,2,3,3-tetramethylcyclopropyl)sulfamoylmethyl]benzoic acid
CID 79351658
4-[(pentan-3-ylamino)methyl]benzoic acid
CID 62216407

Frequently Asked Questions

What is the IUPAC name of 4-(hexan-3-ylsulfamoylmethyl)benzoic acid?
The IUPAC name of 4-(hexan-3-ylsulfamoylmethyl)benzoic acid (CID 62119651) is 4-(hexan-3-ylsulfamoylmethyl)benzoic acid.
What is the SMILES notation for 4-(hexan-3-ylsulfamoylmethyl)benzoic acid?
The canonical SMILES for 4-(hexan-3-ylsulfamoylmethyl)benzoic acid is CCCC(CC)NS(=O)(=O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(hexan-3-ylsulfamoylmethyl)benzoic acid?
The InChIKey is BOIUQNVLZMYNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-3-5-13(4-2)15-20(18,19)10-11-6-8-12(9-7-11)14(16)17/h6-9,13,15H,3-5,10H2,1-2H3,(H,16,17).
What are the key properties of 4-(hexan-3-ylsulfamoylmethyl)benzoic acid?
4-(hexan-3-ylsulfamoylmethyl)benzoic acid has a molecular weight of 299.39 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hexan-3-ylsulfamoylmethyl)benzoic acid is sourced from PubChem (CID 62119651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).