butyl 4-methoxy-3-sulfamoylbenzoate

C12H17NO5S — CID 60724472

IUPACbutyl 4-methoxy-3-sulfamoylbenzoate
SMILESCCCCOC(=O)c1ccc(OC)c(S(N)(=O)=O)c1
InChIInChI=1S/C12H17NO5S/c1-3-4-7-18-12(14)9-5-6-10(17-2)11(8-9)19(13,15)16/h5-6,8H,3-4,7H2,1-2H3,(H2,13,15,16)
InChIKeyGKRKMESGTLPCHY-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.30
Rot. Bonds6

About butyl 4-methoxy-3-sulfamoylbenzoate

butyl 4-methoxy-3-sulfamoylbenzoate (PubChem CID 60724472) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is butyl 4-methoxy-3-sulfamoylbenzoate.

Molecular Properties

Compound Namebutyl 4-methoxy-3-sulfamoylbenzoate
PubChem CID60724472
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Namebutyl 4-methoxy-3-sulfamoylbenzoate
SMILESCCCCOC(=O)c1ccc(OC)c(S(N)(=O)=O)c1
InChIInChI=1S/C12H17NO5S/c1-3-4-7-18-12(14)9-5-6-10(17-2)11(8-9)19(13,15)16/h5-6,8H,3-4,7H2,1-2H3,(H2,13,15,16)
InChIKeyGKRKMESGTLPCHY-UHFFFAOYSA-N
XLogP1.30
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 3-hydroxy-4-methoxybenzoate
CID 79556295
butyl 2,6-dimethoxy-3-sulfamoylbenzoate
CID 65379600
hexyl 4-bromo-3-sulfamoylbenzoate
CID 60769028
hexyl 3-hydroxy-4-methoxybenzoate
CID 3035997
cyclopropylmethyl 4-methoxy-3-sulfamoylbenzoate
CID 65382037
butyl 4-sulfamoylbenzoate
CID 23274639
butyl 3,4-dichloro-5-sulfamoylbenzoate
CID 65382224
dodecyl 4-methoxy-3-methylbenzoate
CID 54385488
hexyl 3-amino-4-methoxybenzoate
CID 61310261
2-butoxyethyl 3-iodo-4-methoxybenzoate
CID 131886031
propyl 4-bromo-3-sulfamoylbenzoate
CID 60768976
1-ethoxypropan-2-yl 4-methoxy-3-sulfamoylbenzoate
CID 103491207

Frequently Asked Questions

What is the IUPAC name of butyl 4-methoxy-3-sulfamoylbenzoate?
The IUPAC name of butyl 4-methoxy-3-sulfamoylbenzoate (CID 60724472) is butyl 4-methoxy-3-sulfamoylbenzoate.
What is the SMILES notation for butyl 4-methoxy-3-sulfamoylbenzoate?
The canonical SMILES for butyl 4-methoxy-3-sulfamoylbenzoate is CCCCOC(=O)c1ccc(OC)c(S(N)(=O)=O)c1.
What is the InChIKey of butyl 4-methoxy-3-sulfamoylbenzoate?
The InChIKey is GKRKMESGTLPCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-3-4-7-18-12(14)9-5-6-10(17-2)11(8-9)19(13,15)16/h5-6,8H,3-4,7H2,1-2H3,(H2,13,15,16).
What are the key properties of butyl 4-methoxy-3-sulfamoylbenzoate?
butyl 4-methoxy-3-sulfamoylbenzoate has a molecular weight of 287.34 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-methoxy-3-sulfamoylbenzoate is sourced from PubChem (CID 60724472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).