methyl 2-amino-5-(trifluoromethyl)benzoate;methyl 2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoate;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide

C61H52F15N5O19S6 — CID 157128382

IUPACmethyl 2-amino-5-(trifluoromethyl)benzoate;methyl 2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoate;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
SMILESCOC(=O)c1cc(C(F)(F)F)ccc1N.COC(=O)c1cc(C(F)(F)F)ccc1NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1.CS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2C(=O)NC23CC(C(F)(F)F)(C2)C3)cc1.CS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2C(=O)O)cc1
InChIInChI=1S/C21H18F6N2O5S2.C16H14F3NO6S2.C15H12F3NO6S2.C9H8F3NO2/c1-35(31,32)13-3-5-14(6-4-13)36(33,34)29-16-7-2-12(20(22,23)24)8-15(16)17(30)28-19-9-18(10-19,11-19)21(25,26)27;1-26-15(21)13-9-10(16(17,18)19)3-8-14(13)20-28(24,25)12-6-4-11(5-7-12)27(2,22)23;1-26(22,23)10-3-5-11(6-4-10)27(24,25)19-13-7-2-9(15(16,17)18)8-12(13)14(20)21;1-15-8(14)6-4-5(9(10,11)12)2-3-7(6)13/h2-8,29H,9-11H2,1H3,(H,28,30);3-9,20H,1-2H3;2-8,19H,1H3,(H,20,21);2-4H,13H2,1H3
InChIKeyAITPVTLQOGLFTO-UHFFFAOYSA-N
MW1636.47 g/mol
LogP11.50
Rot. Bonds17

About methyl 2-amino-5-(trifluoromethyl)benzoate;methyl 2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoate;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide

methyl 2-amino-5-(trifluoromethyl)benzoate;methyl 2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoate;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide (PubChem CID 157128382) has the molecular formula C61H52F15N5O19S6 and a molecular weight of 1636.47 g/mol. Its IUPAC name is methyl 2-amino-5-(trifluoromethyl)benzoate;methyl 2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoate;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide.

Molecular Properties

Compound Namemethyl 2-amino-5-(trifluoromethyl)benzoate;methyl 2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoate;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
PubChem CID157128382
Molecular FormulaC61H52F15N5O19S6
Molecular Weight1636.47 g/mol
Exact Mass1635.13
IUPAC Namemethyl 2-amino-5-(trifluoromethyl)benzoate;methyl 2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoate;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
SMILESCOC(=O)c1cc(C(F)(F)F)ccc1N.COC(=O)c1cc(C(F)(F)F)ccc1NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1.CS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2C(=O)NC23CC(C(F)(F)F)(C2)C3)cc1.CS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2C(=O)O)cc1
InChIInChI=1S/C21H18F6N2O5S2.C16H14F3NO6S2.C15H12F3NO6S2.C9H8F3NO2/c1-35(31,32)13-3-5-14(6-4-13)36(33,34)29-16-7-2-12(20(22,23)24)8-15(16)17(30)28-19-9-18(10-19,11-19)21(25,26)27;1-26-15(21)13-9-10(16(17,18)19)3-8-14(13)20-28(24,25)12-6-4-11(5-7-12)27(2,22)23;1-26(22,23)10-3-5-11(6-4-10)27(24,25)19-13-7-2-9(15(16,17)18)8-12(13)14(20)21;1-15-8(14)6-4-5(9(10,11)12)2-3-7(6)13/h2-8,29H,9-11H2,1H3,(H,28,30);3-9,20H,1-2H3;2-8,19H,1H3,(H,20,21);2-4H,13H2,1H3
InChIKeyAITPVTLQOGLFTO-UHFFFAOYSA-N
XLogP11.50
TPSA385.95 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001636.47
LogP ≤ 511.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 2-amino-5-(trifluoromethyl)benzoate;methyl 2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoate;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(trifluoromethyl)benzoate;methyl 2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoate;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide?
The IUPAC name of methyl 2-amino-5-(trifluoromethyl)benzoate;methyl 2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoate;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide (CID 157128382) is methyl 2-amino-5-(trifluoromethyl)benzoate;methyl 2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoate;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide.
What is the SMILES notation for methyl 2-amino-5-(trifluoromethyl)benzoate;methyl 2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoate;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide?
The canonical SMILES for methyl 2-amino-5-(trifluoromethyl)benzoate;methyl 2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoate;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide is COC(=O)c1cc(C(F)(F)F)ccc1N.COC(=O)c1cc(C(F)(F)F)ccc1NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1.CS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2C(=O)NC23CC(C(F)(F)F)(C2)C3)cc1.CS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2C(=O)O)cc1.
What is the InChIKey of methyl 2-amino-5-(trifluoromethyl)benzoate;methyl 2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoate;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide?
The InChIKey is AITPVTLQOGLFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N2O5S2.C16H14F3NO6S2.C15H12F3NO6S2.C9H8F3NO2/c1-35(31,32)13-3-5-14(6-4-13)36(33,34)29-16-7-2-12(20(22,23)24)8-15(16)17(30)28-19-9-18(10-19,11-19)21(25,26)27;1-26-15(21)13-9-10(16(17,18)19)3-8-14(13)20-28(24,25)12-6-4-11(5-7-12)27(2,22)23;1-26(22,23)10-3-5-11(6-4-10)27(24,25)19-13-7-2-9(15(16,17)18)8-12(13)14(20)21;1-15-8(14)6-4-5(9(10,11)12)2-3-7(6)13/h2-8,29H,9-11H2,1H3,(H,28,30);3-9,20H,1-2H3;2-8,19H,1H3,(H,20,21);2-4H,13H2,1H3.
What are the key properties of methyl 2-amino-5-(trifluoromethyl)benzoate;methyl 2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoate;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide?
methyl 2-amino-5-(trifluoromethyl)benzoate;methyl 2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoate;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide has a molecular weight of 1636.47 g/mol, XLogP of 11.50, 17 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(trifluoromethyl)benzoate;methyl 2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoate;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)benzoic acid;2-[(4-methylsulfonylphenyl)sulfonylamino]-5-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide is sourced from PubChem (CID 157128382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).