methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate

C25H22ClF3N4O4S — CID 66837878

IUPACmethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate
SMILESCCc1cc(C(=O)OC)ccc1S(=O)(=O)N(Cc1ccc2c(cnn2C)c1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C25H22ClF3N4O4S/c1-4-16-10-17(24(34)37-3)6-8-22(16)38(35,36)33(23-20(26)11-19(13-30-23)25(27,28)29)14-15-5-7-21-18(9-15)12-31-32(21)2/h5-13H,4,14H2,1-3H3
InChIKeyLXLQQSLWFNKCEH-UHFFFAOYSA-N
MW566.99 g/mol
LogP5.39
Rot. Bonds7

About methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate

methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate (PubChem CID 66837878) has the molecular formula C25H22ClF3N4O4S and a molecular weight of 566.99 g/mol. Its IUPAC name is methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate.

Molecular Properties

Compound Namemethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate
PubChem CID66837878
Molecular FormulaC25H22ClF3N4O4S
Molecular Weight566.99 g/mol
Exact Mass566.10
IUPAC Namemethyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate
SMILESCCc1cc(C(=O)OC)ccc1S(=O)(=O)N(Cc1ccc2c(cnn2C)c1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C25H22ClF3N4O4S/c1-4-16-10-17(24(34)37-3)6-8-22(16)38(35,36)33(23-20(26)11-19(13-30-23)25(27,28)29)14-15-5-7-21-18(9-15)12-31-32(21)2/h5-13H,4,14H2,1-3H3
InChIKeyLXLQQSLWFNKCEH-UHFFFAOYSA-N
XLogP5.39
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.99
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate with MolForge

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Related Compounds

methyl 4-[(3,5-dichloro-2-pyridinyl)-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate
CID 66837833
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-cyclopropylindazol-5-yl)methyl]sulfamoyl]benzoate
CID 66837893
3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindol-5-yl)methyl]sulfamoyl]benzoic acid
CID 56953180
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(4-methylphenyl)methyl]sulfamoyl]benzoate
CID 66601329
ethyl 3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylpyrrolo[2,3-b]pyridin-5-yl)methyl]sulfamoyl]benzoate
CID 66837913
3-chloro-4-[(1-cyclopropylindazol-5-yl)methyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoic acid
CID 56953176
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(cyclopentylmethyl)sulfamoyl]benzoate
CID 66600713
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoate
CID 66601382
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(cyclohexylmethyl)sulfamoyl]benzoate
CID 66601466
N-benzyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzenesulfonamide
CID 141280144
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(2-hydroxyphenyl)methyl]amino]-3-fluorobenzoate
CID 91810182
methyl 4-[benzyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoate
CID 66601084

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate?
The IUPAC name of methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate (CID 66837878) is methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate.
What is the SMILES notation for methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate?
The canonical SMILES for methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate is CCc1cc(C(=O)OC)ccc1S(=O)(=O)N(Cc1ccc2c(cnn2C)c1)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate?
The InChIKey is LXLQQSLWFNKCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N4O4S/c1-4-16-10-17(24(34)37-3)6-8-22(16)38(35,36)33(23-20(26)11-19(13-30-23)25(27,28)29)14-15-5-7-21-18(9-15)12-31-32(21)2/h5-13H,4,14H2,1-3H3.
What are the key properties of methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate?
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate has a molecular weight of 566.99 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(1-methylindazol-5-yl)methyl]sulfamoyl]-3-ethylbenzoate is sourced from PubChem (CID 66837878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).