methyl 3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-pyrazol-1-ylbenzoate

C23H23F3N4O4S — CID 150892004

IUPACmethyl 3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-pyrazol-1-ylbenzoate
SMILESCOC(=O)c1ccc(-n2cccn2)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c1
InChIInChI=1S/C23H23F3N4O4S/c1-34-22(31)16-6-8-20(30-13-5-10-27-30)21(14-16)35(32,33)28-18-15-17(23(24,25)26)7-9-19(18)29-11-3-2-4-12-29/h5-10,13-15,28H,2-4,11-12H2,1H3
InChIKeyKYFANKPPTSIXBT-UHFFFAOYSA-N
MW508.52 g/mol
LogP4.47
Rot. Bonds6

About methyl 3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-pyrazol-1-ylbenzoate

methyl 3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-pyrazol-1-ylbenzoate (PubChem CID 150892004) has the molecular formula C23H23F3N4O4S and a molecular weight of 508.52 g/mol. Its IUPAC name is methyl 3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-pyrazol-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-pyrazol-1-ylbenzoate
PubChem CID150892004
Molecular FormulaC23H23F3N4O4S
Molecular Weight508.52 g/mol
Exact Mass508.14
IUPAC Namemethyl 3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-pyrazol-1-ylbenzoate
SMILESCOC(=O)c1ccc(-n2cccn2)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c1
InChIInChI=1S/C23H23F3N4O4S/c1-34-22(31)16-6-8-20(30-13-5-10-27-30)21(14-16)35(32,33)28-18-15-17(23(24,25)26)7-9-19(18)29-11-3-2-4-12-29/h5-10,13-15,28H,2-4,11-12H2,1H3
InChIKeyKYFANKPPTSIXBT-UHFFFAOYSA-N
XLogP4.47
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-pyrazol-1-ylbenzoate with MolForge

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Related Compounds

methyl 4-({[4-(1H-pyrazol-1-yl)phenyl]sulfonyl}amino)benzoate
CID 16022105
4-Fluoro-3-[(2-fluoro-6-pyrazol-1-ylphenyl)sulfamoyl]benzoic acid
CID 72114195
2-Methyl-5-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 17504245
4-Ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 60531720
methyl 2,6-difluoro-4-({[5-(2H-1,2,3-triazol-2-yl)pyridin-2-yl]sulfonyl}amino)benzoate
CID 117876452
Methyl 4-[[4-(4-Ethyltriazol-1-yl)phenyl]sulfonylamino]-2,5-difluoro-benzoate
CID 117876616
3-[2-Piperidin-1-yl-5-(trifluoromethyl)anilino]sulfanyl-4-pyrazol-1-ylbenzoic acid
CID 153592690
3-[[2-Piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-pyrazol-1-ylbenzoic acid
CID 153592807
Methyl 4-ethyl-3-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155272037
Methyl 3-[1-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]ethyl]benzoate
CID 155718001
Methyl 2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfamoyl]benzoate
CID 4987350
3-[[2-Pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 8844362

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-pyrazol-1-ylbenzoate?
The IUPAC name of methyl 3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-pyrazol-1-ylbenzoate (CID 150892004) is methyl 3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-pyrazol-1-ylbenzoate.
What is the SMILES notation for methyl 3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-pyrazol-1-ylbenzoate?
The canonical SMILES for methyl 3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-pyrazol-1-ylbenzoate is COC(=O)c1ccc(-n2cccn2)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c1.
What is the InChIKey of methyl 3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-pyrazol-1-ylbenzoate?
The InChIKey is KYFANKPPTSIXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O4S/c1-34-22(31)16-6-8-20(30-13-5-10-27-30)21(14-16)35(32,33)28-18-15-17(23(24,25)26)7-9-19(18)29-11-3-2-4-12-29/h5-10,13-15,28H,2-4,11-12H2,1H3.
What are the key properties of methyl 3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-pyrazol-1-ylbenzoate?
methyl 3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-pyrazol-1-ylbenzoate has a molecular weight of 508.52 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]-4-pyrazol-1-ylbenzoate is sourced from PubChem (CID 150892004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).