4-[(1-methoxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoic acid

C14H21NO5S — CID 65047886

IUPAC4-[(1-methoxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoic acid
SMILESCOCC(NS(=O)(=O)Cc1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C14H21NO5S/c1-10(2)13(8-20-3)15-21(18,19)9-11-4-6-12(7-5-11)14(16)17/h4-7,10,13,15H,8-9H2,1-3H3,(H,16,17)
InChIKeyLBGVJVJBLAHVKT-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.48
Rot. Bonds8

About 4-[(1-methoxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoic acid

4-[(1-methoxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoic acid (PubChem CID 65047886) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 4-[(1-methoxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1-methoxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoic acid
PubChem CID65047886
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name4-[(1-methoxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoic acid
SMILESCOCC(NS(=O)(=O)Cc1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C14H21NO5S/c1-10(2)13(8-20-3)15-21(18,19)9-11-4-6-12(7-5-11)14(16)17/h4-7,10,13,15H,8-9H2,1-3H3,(H,16,17)
InChIKeyLBGVJVJBLAHVKT-UHFFFAOYSA-N
XLogP1.48
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.48
H-Bond Donors ≤ 52
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
1-[4-(aminomethyl)phenyl]-N-(1-methoxy-3-methylbutan-2-yl)methanesulfonamide
CID 65047605
4-[[[4-(propan-2-ylsulfamoylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122031179
4-[(1-hydroxy-4-methylpentan-2-yl)sulfamoylmethyl]benzoic acid
CID 61247158
4-(2-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499045
methyl 4-[[(2S)-butan-2-yl]sulfamoylmethyl]benzoate
CID 28633793
4-(hexan-3-ylsulfamoylmethyl)benzoic acid
CID 62119651
4-[2-(dimethylamino)propylsulfamoylmethyl]benzoic acid
CID 61042934
3-[(1-hydroxy-4-methylpentan-3-yl)sulfamoylmethyl]benzoic acid
CID 106348589
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-methoxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoic acid?
The IUPAC name of 4-[(1-methoxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoic acid (CID 65047886) is 4-[(1-methoxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoic acid.
What is the SMILES notation for 4-[(1-methoxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoic acid?
The canonical SMILES for 4-[(1-methoxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoic acid is COCC(NS(=O)(=O)Cc1ccc(C(=O)O)cc1)C(C)C.
What is the InChIKey of 4-[(1-methoxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoic acid?
The InChIKey is LBGVJVJBLAHVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-10(2)13(8-20-3)15-21(18,19)9-11-4-6-12(7-5-11)14(16)17/h4-7,10,13,15H,8-9H2,1-3H3,(H,16,17).
What are the key properties of 4-[(1-methoxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoic acid?
4-[(1-methoxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoic acid has a molecular weight of 315.39 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methoxy-3-methylbutan-2-yl)sulfamoylmethyl]benzoic acid is sourced from PubChem (CID 65047886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).