methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(cyclopentylmethyl)sulfamoyl]benzoate

C20H20ClF3N2O4S — CID 66600713

IUPACmethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(cyclopentylmethyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(CC2CCCC2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C20H20ClF3N2O4S/c1-30-19(27)14-6-8-16(9-7-14)31(28,29)26(12-13-4-2-3-5-13)18-17(21)10-15(11-25-18)20(22,23)24/h6-11,13H,2-5,12H2,1H3
InChIKeyFOHGVMJVSUVKKA-UHFFFAOYSA-N
MW476.90 g/mol
LogP4.93
Rot. Bonds6

About methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(cyclopentylmethyl)sulfamoyl]benzoate

methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(cyclopentylmethyl)sulfamoyl]benzoate (PubChem CID 66600713) has the molecular formula C20H20ClF3N2O4S and a molecular weight of 476.90 g/mol. Its IUPAC name is methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(cyclopentylmethyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(cyclopentylmethyl)sulfamoyl]benzoate
PubChem CID66600713
Molecular FormulaC20H20ClF3N2O4S
Molecular Weight476.90 g/mol
Exact Mass476.08
IUPAC Namemethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(cyclopentylmethyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(CC2CCCC2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C20H20ClF3N2O4S/c1-30-19(27)14-6-8-16(9-7-14)31(28,29)26(12-13-4-2-3-5-13)18-17(21)10-15(11-25-18)20(22,23)24/h6-11,13H,2-5,12H2,1H3
InChIKeyFOHGVMJVSUVKKA-UHFFFAOYSA-N
XLogP4.93
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.90
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(cyclopentylmethyl)sulfamoyl]benzoate with MolForge

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Related Compounds

methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(cyclohexylmethyl)sulfamoyl]benzoate
CID 66601466
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(4-methylphenyl)methyl]sulfamoyl]benzoate
CID 66601329
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-cyclopropylindazol-5-yl)methyl]sulfamoyl]benzoate
CID 66837893
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoate
CID 66601382
methyl 4-[benzyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoate
CID 66601084
methyl 4-[(5-chloro-3-methyl-2-pyridinyl)-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate
CID 66601389
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]benzoate
CID 75175960
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate
CID 66837878
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoic acid
CID 66601030
methyl 4-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 26526871
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 141280156
tert-butyl (3S)-3-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate
CID 97167291

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(cyclopentylmethyl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(cyclopentylmethyl)sulfamoyl]benzoate (CID 66600713) is methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(cyclopentylmethyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(cyclopentylmethyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(cyclopentylmethyl)sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N(CC2CCCC2)c2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(cyclopentylmethyl)sulfamoyl]benzoate?
The InChIKey is FOHGVMJVSUVKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O4S/c1-30-19(27)14-6-8-16(9-7-14)31(28,29)26(12-13-4-2-3-5-13)18-17(21)10-15(11-25-18)20(22,23)24/h6-11,13H,2-5,12H2,1H3.
What are the key properties of methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(cyclopentylmethyl)sulfamoyl]benzoate?
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(cyclopentylmethyl)sulfamoyl]benzoate has a molecular weight of 476.90 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(cyclopentylmethyl)sulfamoyl]benzoate is sourced from PubChem (CID 66600713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).