methyl 6-[[2-[4-(diethylamino)butyl]-4-fluorophenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate

C25H35FN2O5S — CID 68862880

IUPACmethyl 6-[[2-[4-(diethylamino)butyl]-4-fluorophenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate
SMILESCCc1ccc(NS(=O)(=O)c2ccc(F)cc2CCCCN(CC)CC)c(C(=O)OC)c1OC
InChIInChI=1S/C25H35FN2O5S/c1-6-18-12-14-21(23(24(18)32-4)25(29)33-5)27-34(30,31)22-15-13-20(26)17-19(22)11-9-10-16-28(7-2)8-3/h12-15,17,27H,6-11,16H2,1-5H3
InChIKeyZNCLRCHWRYOODQ-UHFFFAOYSA-N
MW494.63 g/mol
LogP4.65
Rot. Bonds13

About methyl 6-[[2-[4-(diethylamino)butyl]-4-fluorophenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate

methyl 6-[[2-[4-(diethylamino)butyl]-4-fluorophenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate (PubChem CID 68862880) has the molecular formula C25H35FN2O5S and a molecular weight of 494.63 g/mol. Its IUPAC name is methyl 6-[[2-[4-(diethylamino)butyl]-4-fluorophenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 6-[[2-[4-(diethylamino)butyl]-4-fluorophenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate
PubChem CID68862880
Molecular FormulaC25H35FN2O5S
Molecular Weight494.63 g/mol
Exact Mass494.23
IUPAC Namemethyl 6-[[2-[4-(diethylamino)butyl]-4-fluorophenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate
SMILESCCc1ccc(NS(=O)(=O)c2ccc(F)cc2CCCCN(CC)CC)c(C(=O)OC)c1OC
InChIInChI=1S/C25H35FN2O5S/c1-6-18-12-14-21(23(24(18)32-4)25(29)33-5)27-34(30,31)22-15-13-20(26)17-19(22)11-9-10-16-28(7-2)8-3/h12-15,17,27H,6-11,16H2,1-5H3
InChIKeyZNCLRCHWRYOODQ-UHFFFAOYSA-N
XLogP4.65
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[[2-[4-(diethylamino)butyl]-4-fluorophenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-[4-(diethylamino)butyl]-4-fluorophenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate?
The IUPAC name of methyl 6-[[2-[4-(diethylamino)butyl]-4-fluorophenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate (CID 68862880) is methyl 6-[[2-[4-(diethylamino)butyl]-4-fluorophenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate.
What is the SMILES notation for methyl 6-[[2-[4-(diethylamino)butyl]-4-fluorophenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate?
The canonical SMILES for methyl 6-[[2-[4-(diethylamino)butyl]-4-fluorophenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate is CCc1ccc(NS(=O)(=O)c2ccc(F)cc2CCCCN(CC)CC)c(C(=O)OC)c1OC.
What is the InChIKey of methyl 6-[[2-[4-(diethylamino)butyl]-4-fluorophenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate?
The InChIKey is ZNCLRCHWRYOODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN2O5S/c1-6-18-12-14-21(23(24(18)32-4)25(29)33-5)27-34(30,31)22-15-13-20(26)17-19(22)11-9-10-16-28(7-2)8-3/h12-15,17,27H,6-11,16H2,1-5H3.
What are the key properties of methyl 6-[[2-[4-(diethylamino)butyl]-4-fluorophenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate?
methyl 6-[[2-[4-(diethylamino)butyl]-4-fluorophenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate has a molecular weight of 494.63 g/mol, XLogP of 4.65, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-[4-(diethylamino)butyl]-4-fluorophenyl]sulfonylamino]-3-ethyl-2-methoxybenzoate is sourced from PubChem (CID 68862880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).