methyl 3-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-ethylbenzoate

C21H23ClF2N2O4S — CID 151464029

IUPACmethyl 3-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-ethylbenzoate
SMILESCCc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1cc(Cl)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C21H23ClF2N2O4S/c1-3-14-5-6-15(20(27)30-2)11-19(14)31(28,29)25-17-12-16(22)7-8-18(17)26-10-4-9-21(23,24)13-26/h5-8,11-12,25H,3-4,9-10,13H2,1-2H3
InChIKeyPJBOSACSAIGSSN-UHFFFAOYSA-N
MW472.94 g/mol
LogP4.73
Rot. Bonds6

About methyl 3-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-ethylbenzoate

methyl 3-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-ethylbenzoate (PubChem CID 151464029) has the molecular formula C21H23ClF2N2O4S and a molecular weight of 472.94 g/mol. Its IUPAC name is methyl 3-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-ethylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-ethylbenzoate
PubChem CID151464029
Molecular FormulaC21H23ClF2N2O4S
Molecular Weight472.94 g/mol
Exact Mass472.10
IUPAC Namemethyl 3-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-ethylbenzoate
SMILESCCc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1cc(Cl)ccc1N1CCCC(F)(F)C1
InChIInChI=1S/C21H23ClF2N2O4S/c1-3-14-5-6-15(20(27)30-2)11-19(14)31(28,29)25-17-12-16(22)7-8-18(17)26-10-4-9-21(23,24)13-26/h5-8,11-12,25H,3-4,9-10,13H2,1-2H3
InChIKeyPJBOSACSAIGSSN-UHFFFAOYSA-N
XLogP4.73
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.94
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-ethylbenzoate with MolForge

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Related Compounds

methyl 3-[[5-cyano-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
CID 150484718
methyl 4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 166756989
methyl 4-ethyl-3-[[5-(1,2-oxazol-5-yl)-2-piperidin-1-ylphenyl]sulfamoyl]benzoate
CID 151610280
methyl 4-ethyl-3-[[2-(3-fluoropiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 166756929
methyl 3-[(2,5-dichlorophenyl)sulfamoyl]-4-fluorobenzoate
CID 95036267
4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzoic acid
CID 138986330
4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 166756980
dimethyl 2-[(5-chloro-2-fluorophenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 4794038
methyl 4-hydroxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 156773332
methyl 3-[[2-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]-4-ethylbenzoate
CID 155271841
methyl 3-[(2-bromo-5-methylsulfonylphenyl)sulfamoyl]-4-ethylbenzoate
CID 155271638
ethyl 4-[[5-chloro-2-(2-hydroxypropyl)phenyl]sulfonylamino]-3-fluorobenzoate
CID 162716369

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-ethylbenzoate?
The IUPAC name of methyl 3-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-ethylbenzoate (CID 151464029) is methyl 3-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-ethylbenzoate.
What is the SMILES notation for methyl 3-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-ethylbenzoate?
The canonical SMILES for methyl 3-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-ethylbenzoate is CCc1ccc(C(=O)OC)cc1S(=O)(=O)Nc1cc(Cl)ccc1N1CCCC(F)(F)C1.
What is the InChIKey of methyl 3-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-ethylbenzoate?
The InChIKey is PJBOSACSAIGSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N2O4S/c1-3-14-5-6-15(20(27)30-2)11-19(14)31(28,29)25-17-12-16(22)7-8-18(17)26-10-4-9-21(23,24)13-26/h5-8,11-12,25H,3-4,9-10,13H2,1-2H3.
What are the key properties of methyl 3-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-ethylbenzoate?
methyl 3-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-ethylbenzoate has a molecular weight of 472.94 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-ethylbenzoate is sourced from PubChem (CID 151464029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).