N-[(2R)-2-[(2-aminophenyl)sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methoxyacetamide

C19H21F3N4O3S — CID 154633896

IUPACN-[(2R)-2-[(2-aminophenyl)sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H](NC(=O)NSc1ccccc1N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H21F3N4O3S/c1-29-11-17(27)24-10-15(12-5-4-6-13(9-12)19(20,21)22)25-18(28)26-30-16-8-3-2-7-14(16)23/h2-9,15H,10-11,23H2,1H3,(H,24,27)(H2,25,26,28)/t15-/m0/s1
InChIKeyMVTQOYPQHXJKNJ-HNNXBMFYSA-N
MW442.46 g/mol
LogP3.10
Rot. Bonds8

About N-[(2R)-2-[(2-aminophenyl)sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methoxyacetamide

N-[(2R)-2-[(2-aminophenyl)sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methoxyacetamide (PubChem CID 154633896) has the molecular formula C19H21F3N4O3S and a molecular weight of 442.46 g/mol. Its IUPAC name is N-[(2R)-2-[(2-aminophenyl)sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(2R)-2-[(2-aminophenyl)sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methoxyacetamide
PubChem CID154633896
Molecular FormulaC19H21F3N4O3S
Molecular Weight442.46 g/mol
Exact Mass442.13
IUPAC NameN-[(2R)-2-[(2-aminophenyl)sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H](NC(=O)NSc1ccccc1N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H21F3N4O3S/c1-29-11-17(27)24-10-15(12-5-4-6-13(9-12)19(20,21)22)25-18(28)26-30-16-8-3-2-7-14(16)23/h2-9,15H,10-11,23H2,1H3,(H,24,27)(H2,25,26,28)/t15-/m0/s1
InChIKeyMVTQOYPQHXJKNJ-HNNXBMFYSA-N
XLogP3.10
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[(2-aminophenyl)sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methoxyacetamide?
The IUPAC name of N-[(2R)-2-[(2-aminophenyl)sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methoxyacetamide (CID 154633896) is N-[(2R)-2-[(2-aminophenyl)sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methoxyacetamide.
What is the SMILES notation for N-[(2R)-2-[(2-aminophenyl)sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methoxyacetamide?
The canonical SMILES for N-[(2R)-2-[(2-aminophenyl)sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methoxyacetamide is COCC(=O)NC[C@H](NC(=O)NSc1ccccc1N)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(2R)-2-[(2-aminophenyl)sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methoxyacetamide?
The InChIKey is MVTQOYPQHXJKNJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21F3N4O3S/c1-29-11-17(27)24-10-15(12-5-4-6-13(9-12)19(20,21)22)25-18(28)26-30-16-8-3-2-7-14(16)23/h2-9,15H,10-11,23H2,1H3,(H,24,27)(H2,25,26,28)/t15-/m0/s1.
What are the key properties of N-[(2R)-2-[(2-aminophenyl)sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methoxyacetamide?
N-[(2R)-2-[(2-aminophenyl)sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methoxyacetamide has a molecular weight of 442.46 g/mol, XLogP of 3.10, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[(2-aminophenyl)sulfanylcarbamoylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]-2-methoxyacetamide is sourced from PubChem (CID 154633896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).