butyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate

C17H21F2NO4S — CID 11595894

IUPACbutyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
SMILESCCCCOC(=O)C1=CCCCC1S(=O)(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C17H21F2NO4S/c1-2-3-10-24-17(21)13-6-4-5-7-16(13)25(22,23)20-15-9-8-12(18)11-14(15)19/h6,8-9,11,16,20H,2-5,7,10H2,1H3
InChIKeyPQGBHTHCIHAEED-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.53
Rot. Bonds7

About butyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate

butyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate (PubChem CID 11595894) has the molecular formula C17H21F2NO4S and a molecular weight of 373.42 g/mol. Its IUPAC name is butyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namebutyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
PubChem CID11595894
Molecular FormulaC17H21F2NO4S
Molecular Weight373.42 g/mol
Exact Mass373.12
IUPAC Namebutyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
SMILESCCCCOC(=O)C1=CCCCC1S(=O)(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C17H21F2NO4S/c1-2-3-10-24-17(21)13-6-4-5-7-16(13)25(22,23)20-15-9-8-12(18)11-14(15)19/h6,8-9,11,16,20H,2-5,7,10H2,1H3
InChIKeyPQGBHTHCIHAEED-UHFFFAOYSA-N
XLogP3.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate?
The IUPAC name of butyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate (CID 11595894) is butyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate.
What is the SMILES notation for butyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate?
The canonical SMILES for butyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate is CCCCOC(=O)C1=CCCCC1S(=O)(=O)Nc1ccc(F)cc1F.
What is the InChIKey of butyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate?
The InChIKey is PQGBHTHCIHAEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO4S/c1-2-3-10-24-17(21)13-6-4-5-7-16(13)25(22,23)20-15-9-8-12(18)11-14(15)19/h6,8-9,11,16,20H,2-5,7,10H2,1H3.
What are the key properties of butyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate?
butyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate has a molecular weight of 373.42 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-[(2,4-difluorophenyl)sulfamoyl]cyclohexene-1-carboxylate is sourced from PubChem (CID 11595894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).