butyl 2,6-dimethoxy-3-sulfamoylbenzoate

C13H19NO6S — CID 65379600

IUPACbutyl 2,6-dimethoxy-3-sulfamoylbenzoate
SMILESCCCCOC(=O)c1c(OC)ccc(S(N)(=O)=O)c1OC
InChIInChI=1S/C13H19NO6S/c1-4-5-8-20-13(15)11-9(18-2)6-7-10(12(11)19-3)21(14,16)17/h6-7H,4-5,8H2,1-3H3,(H2,14,16,17)
InChIKeyJMZKNFXRPFBDKR-UHFFFAOYSA-N
MW317.36 g/mol
LogP1.31
Rot. Bonds7

About butyl 2,6-dimethoxy-3-sulfamoylbenzoate

butyl 2,6-dimethoxy-3-sulfamoylbenzoate (PubChem CID 65379600) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is butyl 2,6-dimethoxy-3-sulfamoylbenzoate.

Molecular Properties

Compound Namebutyl 2,6-dimethoxy-3-sulfamoylbenzoate
PubChem CID65379600
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Namebutyl 2,6-dimethoxy-3-sulfamoylbenzoate
SMILESCCCCOC(=O)c1c(OC)ccc(S(N)(=O)=O)c1OC
InChIInChI=1S/C13H19NO6S/c1-4-5-8-20-13(15)11-9(18-2)6-7-10(12(11)19-3)21(14,16)17/h6-7H,4-5,8H2,1-3H3,(H2,14,16,17)
InChIKeyJMZKNFXRPFBDKR-UHFFFAOYSA-N
XLogP1.31
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-methoxy-3-sulfamoylbenzoate
CID 60724472
lithium;butyl 5-fluoro-2-sulfamoylbenzoate;hydride
CID 174172441
4-butoxynaphthalene-1-sulfonamide
CID 43342503
butyl 3-hydroxy-4-methoxybenzoate
CID 79556295
propyl 3,4-dimethoxy-5-sulfamoylbenzoate
CID 65382015
N-(cyclopropylmethyl)-2,6-dimethoxy-3-sulfamoylbenzamide
CID 65374073
butyl 3-chlorosulfonyl-4,5-dimethoxybenzoate
CID 65398645
butyl 4-hydroxy-6-methoxy-2,3-dimethylbenzoate
CID 176829282
decyl 2-sulfamoylbenzoate
CID 139665617
butyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate
CID 174542940
2-hydroxy-3,4-dimethoxybenzenesulfonamide
CID 174958358
butyl 4-sulfamoylbenzoate
CID 23274639

Frequently Asked Questions

What is the IUPAC name of butyl 2,6-dimethoxy-3-sulfamoylbenzoate?
The IUPAC name of butyl 2,6-dimethoxy-3-sulfamoylbenzoate (CID 65379600) is butyl 2,6-dimethoxy-3-sulfamoylbenzoate.
What is the SMILES notation for butyl 2,6-dimethoxy-3-sulfamoylbenzoate?
The canonical SMILES for butyl 2,6-dimethoxy-3-sulfamoylbenzoate is CCCCOC(=O)c1c(OC)ccc(S(N)(=O)=O)c1OC.
What is the InChIKey of butyl 2,6-dimethoxy-3-sulfamoylbenzoate?
The InChIKey is JMZKNFXRPFBDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-4-5-8-20-13(15)11-9(18-2)6-7-10(12(11)19-3)21(14,16)17/h6-7H,4-5,8H2,1-3H3,(H2,14,16,17).
What are the key properties of butyl 2,6-dimethoxy-3-sulfamoylbenzoate?
butyl 2,6-dimethoxy-3-sulfamoylbenzoate has a molecular weight of 317.36 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,6-dimethoxy-3-sulfamoylbenzoate is sourced from PubChem (CID 65379600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).