(3S)-N-butyl-4,4,4-trifluoro-3-hydroxy-N-(4-methylphenyl)sulfonyl-3-phenylbutanamide

C21H24F3NO4S — CID 134955320

IUPAC(3S)-N-butyl-4,4,4-trifluoro-3-hydroxy-N-(4-methylphenyl)sulfonyl-3-phenylbutanamide
SMILESCCCCN(C(=O)C[C@](O)(c1ccccc1)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H24F3NO4S/c1-3-4-14-25(30(28,29)18-12-10-16(2)11-13-18)19(26)15-20(27,21(22,23)24)17-8-6-5-7-9-17/h5-13,27H,3-4,14-15H2,1-2H3/t20-/m0/s1
InChIKeyBDKHUPVSOQCNOO-FQEVSTJZSA-N
MW443.49 g/mol
LogP4.15
Rot. Bonds8

About (3S)-N-butyl-4,4,4-trifluoro-3-hydroxy-N-(4-methylphenyl)sulfonyl-3-phenylbutanamide

(3S)-N-butyl-4,4,4-trifluoro-3-hydroxy-N-(4-methylphenyl)sulfonyl-3-phenylbutanamide (PubChem CID 134955320) has the molecular formula C21H24F3NO4S and a molecular weight of 443.49 g/mol. Its IUPAC name is (3S)-N-butyl-4,4,4-trifluoro-3-hydroxy-N-(4-methylphenyl)sulfonyl-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-butyl-4,4,4-trifluoro-3-hydroxy-N-(4-methylphenyl)sulfonyl-3-phenylbutanamide
PubChem CID134955320
Molecular FormulaC21H24F3NO4S
Molecular Weight443.49 g/mol
Exact Mass443.14
IUPAC Name(3S)-N-butyl-4,4,4-trifluoro-3-hydroxy-N-(4-methylphenyl)sulfonyl-3-phenylbutanamide
SMILESCCCCN(C(=O)C[C@](O)(c1ccccc1)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H24F3NO4S/c1-3-4-14-25(30(28,29)18-12-10-16(2)11-13-18)19(26)15-20(27,21(22,23)24)17-8-6-5-7-9-17/h5-13,27H,3-4,14-15H2,1-2H3/t20-/m0/s1
InChIKeyBDKHUPVSOQCNOO-FQEVSTJZSA-N
XLogP4.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-butyl-4,4,4-trifluoro-3-hydroxy-N-(4-methylphenyl)sulfonyl-3-phenylbutanamide?
The IUPAC name of (3S)-N-butyl-4,4,4-trifluoro-3-hydroxy-N-(4-methylphenyl)sulfonyl-3-phenylbutanamide (CID 134955320) is (3S)-N-butyl-4,4,4-trifluoro-3-hydroxy-N-(4-methylphenyl)sulfonyl-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-butyl-4,4,4-trifluoro-3-hydroxy-N-(4-methylphenyl)sulfonyl-3-phenylbutanamide?
The canonical SMILES for (3S)-N-butyl-4,4,4-trifluoro-3-hydroxy-N-(4-methylphenyl)sulfonyl-3-phenylbutanamide is CCCCN(C(=O)C[C@](O)(c1ccccc1)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (3S)-N-butyl-4,4,4-trifluoro-3-hydroxy-N-(4-methylphenyl)sulfonyl-3-phenylbutanamide?
The InChIKey is BDKHUPVSOQCNOO-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24F3NO4S/c1-3-4-14-25(30(28,29)18-12-10-16(2)11-13-18)19(26)15-20(27,21(22,23)24)17-8-6-5-7-9-17/h5-13,27H,3-4,14-15H2,1-2H3/t20-/m0/s1.
What are the key properties of (3S)-N-butyl-4,4,4-trifluoro-3-hydroxy-N-(4-methylphenyl)sulfonyl-3-phenylbutanamide?
(3S)-N-butyl-4,4,4-trifluoro-3-hydroxy-N-(4-methylphenyl)sulfonyl-3-phenylbutanamide has a molecular weight of 443.49 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-butyl-4,4,4-trifluoro-3-hydroxy-N-(4-methylphenyl)sulfonyl-3-phenylbutanamide is sourced from PubChem (CID 134955320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).