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

C23H23F2N3O4S — CID 150484718

IUPACmethyl 3-[[5-cyano-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C#N)ccc2N2CCCC(F)(F)C2)c1
InChIInChI=1S/C23H23F2N3O4S/c1-32-22(29)17-6-7-18(16-4-5-16)21(12-17)33(30,31)27-19-11-15(13-26)3-8-20(19)28-10-2-9-23(24,25)14-28/h3,6-8,11-12,16,27H,2,4-5,9-10,14H2,1H3
InChIKeyHUOGDZOYZVYNNI-UHFFFAOYSA-N
MW475.52 g/mol
LogP4.26
Rot. Bonds6

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

methyl 3-[[5-cyano-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate (PubChem CID 150484718) has the molecular formula C23H23F2N3O4S and a molecular weight of 475.52 g/mol. Its IUPAC name is methyl 3-[[5-cyano-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[5-cyano-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
PubChem CID150484718
Molecular FormulaC23H23F2N3O4S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Namemethyl 3-[[5-cyano-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C#N)ccc2N2CCCC(F)(F)C2)c1
InChIInChI=1S/C23H23F2N3O4S/c1-32-22(29)17-6-7-18(16-4-5-16)21(12-17)33(30,31)27-19-11-15(13-26)3-8-20(19)28-10-2-9-23(24,25)14-28/h3,6-8,11-12,16,27H,2,4-5,9-10,14H2,1H3
InChIKeyHUOGDZOYZVYNNI-UHFFFAOYSA-N
XLogP4.26
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 3-[(5-cyano-2-pyrrol-1-ylphenyl)sulfamoyl]-4-cyclopropylbenzoate
CID 155271393
methyl 3-[[5-chloro-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-ethylbenzoate
CID 151464029
3-cyclopropyl-4-(3,3-difluoropiperidin-1-yl)benzonitrile
CID 170995643
3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271348
3-[(5-cyano-2-cyclopentyloxy-3-fluorophenyl)sulfamoyl]-4-cyclopropylbenzoic acid
CID 167444863
methyl 3-[[5-cyano-2-(5-fluorothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate
CID 155271954
methyl 4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 166756989
methyl 3-[[2-(4-cyanopiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]-4-methoxybenzoate
CID 152569243
methyl 3-[[4-chloro-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
CID 155271593
methyl 4-hydroxy-3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 156773332
methyl 4-ethyl-3-[[2-(3-fluoropiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 166756929
methyl 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate
CID 155271358

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-cyano-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate?
The IUPAC name of methyl 3-[[5-cyano-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate (CID 150484718) is methyl 3-[[5-cyano-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate.
What is the SMILES notation for methyl 3-[[5-cyano-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate?
The canonical SMILES for methyl 3-[[5-cyano-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate is COC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(C#N)ccc2N2CCCC(F)(F)C2)c1.
What is the InChIKey of methyl 3-[[5-cyano-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate?
The InChIKey is HUOGDZOYZVYNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O4S/c1-32-22(29)17-6-7-18(16-4-5-16)21(12-17)33(30,31)27-19-11-15(13-26)3-8-20(19)28-10-2-9-23(24,25)14-28/h3,6-8,11-12,16,27H,2,4-5,9-10,14H2,1H3.
What are the key properties of methyl 3-[[5-cyano-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate?
methyl 3-[[5-cyano-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate has a molecular weight of 475.52 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-cyano-2-(3,3-difluoropiperidin-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate is sourced from PubChem (CID 150484718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).