4-chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-sulfanyloxybut-3-yn-2-yl]-N-[(4-methoxyphenyl)methyl]aniline

C21H19ClF3NO2S — CID 162577038

IUPAC4-chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-sulfanyloxybut-3-yn-2-yl]-N-[(4-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(CNc2ccc(Cl)cc2[C@](C#CC2CC2)(OS)C(F)(F)F)cc1
InChIInChI=1S/C21H19ClF3NO2S/c1-27-17-7-4-15(5-8-17)13-26-19-9-6-16(22)12-18(19)20(28-29,21(23,24)25)11-10-14-2-3-14/h4-9,12,14,26,29H,2-3,13H2,1H3/t20-/m0/s1
InChIKeyXNDIGEJFXDIQMY-FQEVSTJZSA-N
MW441.90 g/mol
LogP5.99
Rot. Bonds6

About 4-chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-sulfanyloxybut-3-yn-2-yl]-N-[(4-methoxyphenyl)methyl]aniline

4-chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-sulfanyloxybut-3-yn-2-yl]-N-[(4-methoxyphenyl)methyl]aniline (PubChem CID 162577038) has the molecular formula C21H19ClF3NO2S and a molecular weight of 441.90 g/mol. Its IUPAC name is 4-chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-sulfanyloxybut-3-yn-2-yl]-N-[(4-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-sulfanyloxybut-3-yn-2-yl]-N-[(4-methoxyphenyl)methyl]aniline
PubChem CID162577038
Molecular FormulaC21H19ClF3NO2S
Molecular Weight441.90 g/mol
Exact Mass441.08
IUPAC Name4-chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-sulfanyloxybut-3-yn-2-yl]-N-[(4-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(CNc2ccc(Cl)cc2[C@](C#CC2CC2)(OS)C(F)(F)F)cc1
InChIInChI=1S/C21H19ClF3NO2S/c1-27-17-7-4-15(5-8-17)13-26-19-9-6-16(22)12-18(19)20(28-29,21(23,24)25)11-10-14-2-3-14/h4-9,12,14,26,29H,2-3,13H2,1H3/t20-/m0/s1
InChIKeyXNDIGEJFXDIQMY-FQEVSTJZSA-N
XLogP5.99
TPSA30.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.90
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-sulfanyloxybut-3-yn-2-yl]-N-[(4-methoxyphenyl)methyl]aniline?
The IUPAC name of 4-chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-sulfanyloxybut-3-yn-2-yl]-N-[(4-methoxyphenyl)methyl]aniline (CID 162577038) is 4-chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-sulfanyloxybut-3-yn-2-yl]-N-[(4-methoxyphenyl)methyl]aniline.
What is the SMILES notation for 4-chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-sulfanyloxybut-3-yn-2-yl]-N-[(4-methoxyphenyl)methyl]aniline?
The canonical SMILES for 4-chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-sulfanyloxybut-3-yn-2-yl]-N-[(4-methoxyphenyl)methyl]aniline is COc1ccc(CNc2ccc(Cl)cc2[C@](C#CC2CC2)(OS)C(F)(F)F)cc1.
What is the InChIKey of 4-chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-sulfanyloxybut-3-yn-2-yl]-N-[(4-methoxyphenyl)methyl]aniline?
The InChIKey is XNDIGEJFXDIQMY-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H19ClF3NO2S/c1-27-17-7-4-15(5-8-17)13-26-19-9-6-16(22)12-18(19)20(28-29,21(23,24)25)11-10-14-2-3-14/h4-9,12,14,26,29H,2-3,13H2,1H3/t20-/m0/s1.
What are the key properties of 4-chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-sulfanyloxybut-3-yn-2-yl]-N-[(4-methoxyphenyl)methyl]aniline?
4-chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-sulfanyloxybut-3-yn-2-yl]-N-[(4-methoxyphenyl)methyl]aniline has a molecular weight of 441.90 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2S)-4-cyclopropyl-1,1,1-trifluoro-2-sulfanyloxybut-3-yn-2-yl]-N-[(4-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 162577038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).