methyl 3-amino-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoate

C16H14F3NO4S — CID 172616296

IUPACmethyl 3-amino-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(N)c1
InChIInChI=1S/C16H14F3NO4S/c1-24-15(21)11-4-7-14(13(20)8-11)25(22,23)9-10-2-5-12(6-3-10)16(17,18)19/h2-8H,9,20H2,1H3
InChIKeyGQUBTHKYORLXGC-UHFFFAOYSA-N
MW373.35 g/mol
LogP3.05
Rot. Bonds4

About methyl 3-amino-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoate

methyl 3-amino-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoate (PubChem CID 172616296) has the molecular formula C16H14F3NO4S and a molecular weight of 373.35 g/mol. Its IUPAC name is methyl 3-amino-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoate
PubChem CID172616296
Molecular FormulaC16H14F3NO4S
Molecular Weight373.35 g/mol
Exact Mass373.06
IUPAC Namemethyl 3-amino-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(N)c1
InChIInChI=1S/C16H14F3NO4S/c1-24-15(21)11-4-7-14(13(20)8-11)25(22,23)9-10-2-5-12(6-3-10)16(17,18)19/h2-8H,9,20H2,1H3
InChIKeyGQUBTHKYORLXGC-UHFFFAOYSA-N
XLogP3.05
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-methylsulfonylbenzoate
CID 19096023
methyl 3-amino-4-[(1-pyridin-4-ylpyrazol-3-yl)methylsulfonyl]benzoate
CID 172616372
methyl 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]benzoate
CID 106165680
1,4-dioxane;methyl 4-[[4-(trifluoromethyl)phenyl]methyl]benzoate
CID 159023275
4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]pyridin-3-amine
CID 62111812
methyl 3-amino-4-(prop-2-ynylsulfamoyl)benzoate
CID 61111198
methyl 3-methyl-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzoate
CID 172616143
methyl 3-amino-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoate
CID 93081321
3-[2-(4-fluorophenyl)ethynyl]-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 172616446
methyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate
CID 63227606
[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate
CID 2743784
2-[2-amino-4-(trifluoromethyl)phenyl]sulfonyl-N-ethylacetamide
CID 81174568

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoate?
The IUPAC name of methyl 3-amino-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoate (CID 172616296) is methyl 3-amino-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoate.
What is the SMILES notation for methyl 3-amino-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoate?
The canonical SMILES for methyl 3-amino-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoate is COC(=O)c1ccc(S(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoate?
The InChIKey is GQUBTHKYORLXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO4S/c1-24-15(21)11-4-7-14(13(20)8-11)25(22,23)9-10-2-5-12(6-3-10)16(17,18)19/h2-8H,9,20H2,1H3.
What are the key properties of methyl 3-amino-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoate?
methyl 3-amino-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoate has a molecular weight of 373.35 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]benzoate is sourced from PubChem (CID 172616296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).