methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propan-2-ylamino]acetate

C13H15ClF3NO4S — CID 78878000

IUPACmethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(C)C)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H15ClF3NO4S/c1-8(2)18(7-12(19)22-3)23(20,21)9-4-5-11(14)10(6-9)13(15,16)17/h4-6,8H,7H2,1-3H3
InChIKeyRLHQFJYMNUVNEC-UHFFFAOYSA-N
MW373.78 g/mol
LogP2.93
Rot. Bonds5

About methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propan-2-ylamino]acetate

methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propan-2-ylamino]acetate (PubChem CID 78878000) has the molecular formula C13H15ClF3NO4S and a molecular weight of 373.78 g/mol. Its IUPAC name is methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propan-2-ylamino]acetate
PubChem CID78878000
Molecular FormulaC13H15ClF3NO4S
Molecular Weight373.78 g/mol
Exact Mass373.04
IUPAC Namemethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(C)C)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H15ClF3NO4S/c1-8(2)18(7-12(19)22-3)23(20,21)9-4-5-11(14)10(6-9)13(15,16)17/h4-6,8H,7H2,1-3H3
InChIKeyRLHQFJYMNUVNEC-UHFFFAOYSA-N
XLogP2.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.78
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-chloro-N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
CID 100503773
methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 54942029
ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propylamino]acetate
CID 55854831
methyl 2-[(5-chloro-6-oxo-1H-pyridin-3-yl)sulfonyl-propan-2-ylamino]acetate
CID 64606547
4-[(2-methoxy-2-oxoethyl)-propan-2-ylsulfamoyl]thiophene-2-carboxylic acid
CID 61073938
methyl 2-[(4-cyano-3-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 106833054
2-[[3-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]sulfonyl-propan-2-ylamino]acetic acid
CID 122101480
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-methylamino]-N-cyclopropylacetamide
CID 28536702
methyl N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]carbamate
CID 8501015
4-chloro-N,N-dipropyl-3-(trifluoromethyl)benzenesulfonamide
CID 134017324
2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 3270164
N-(2-aminoethyl)-4-chloro-N-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 62687721

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propan-2-ylamino]acetate (CID 78878000) is methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propan-2-ylamino]acetate is COC(=O)CN(C(C)C)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propan-2-ylamino]acetate?
The InChIKey is RLHQFJYMNUVNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3NO4S/c1-8(2)18(7-12(19)22-3)23(20,21)9-4-5-11(14)10(6-9)13(15,16)17/h4-6,8H,7H2,1-3H3.
What are the key properties of methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propan-2-ylamino]acetate?
methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propan-2-ylamino]acetate has a molecular weight of 373.78 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-propan-2-ylamino]acetate is sourced from PubChem (CID 78878000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).