(2R)-3-[4-[(2-bromoacetyl)amino]phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

C20H17BrF3N3O5S — CID 10506812

IUPAC(2R)-3-[4-[(2-bromoacetyl)amino]phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(CS(=O)(=O)c1ccc(NC(=O)CBr)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H17BrF3N3O5S/c1-19(30,11-33(31,32)15-6-4-13(5-7-15)26-17(28)9-21)18(29)27-14-3-2-12(10-25)16(8-14)20(22,23)24/h2-8,30H,9,11H2,1H3,(H,26,28)(H,27,29)/t19-/m0/s1
InChIKeyDKXXSGQYJRCXCO-IBGZPJMESA-N
MW548.34 g/mol
LogP3.07
Rot. Bonds7

About (2R)-3-[4-[(2-bromoacetyl)amino]phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

(2R)-3-[4-[(2-bromoacetyl)amino]phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide (PubChem CID 10506812) has the molecular formula C20H17BrF3N3O5S and a molecular weight of 548.34 g/mol. Its IUPAC name is (2R)-3-[4-[(2-bromoacetyl)amino]phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2R)-3-[4-[(2-bromoacetyl)amino]phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
PubChem CID10506812
Molecular FormulaC20H17BrF3N3O5S
Molecular Weight548.34 g/mol
Exact Mass547.00
IUPAC Name(2R)-3-[4-[(2-bromoacetyl)amino]phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(CS(=O)(=O)c1ccc(NC(=O)CBr)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H17BrF3N3O5S/c1-19(30,11-33(31,32)15-6-4-13(5-7-15)26-17(28)9-21)18(29)27-14-3-2-12(10-25)16(8-14)20(22,23)24/h2-8,30H,9,11H2,1H3,(H,26,28)(H,27,29)/t19-/m0/s1
InChIKeyDKXXSGQYJRCXCO-IBGZPJMESA-N
XLogP3.07
TPSA136.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.34
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[(2-bromoacetyl)amino]phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2R)-3-[4-[(2-bromoacetyl)amino]phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide (CID 10506812) is (2R)-3-[4-[(2-bromoacetyl)amino]phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2R)-3-[4-[(2-bromoacetyl)amino]phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2R)-3-[4-[(2-bromoacetyl)amino]phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide is C[C@](O)(CS(=O)(=O)c1ccc(NC(=O)CBr)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2R)-3-[4-[(2-bromoacetyl)amino]phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
The InChIKey is DKXXSGQYJRCXCO-IBGZPJMESA-N. The full InChI is InChI=1S/C20H17BrF3N3O5S/c1-19(30,11-33(31,32)15-6-4-13(5-7-15)26-17(28)9-21)18(29)27-14-3-2-12(10-25)16(8-14)20(22,23)24/h2-8,30H,9,11H2,1H3,(H,26,28)(H,27,29)/t19-/m0/s1.
What are the key properties of (2R)-3-[4-[(2-bromoacetyl)amino]phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide?
(2R)-3-[4-[(2-bromoacetyl)amino]phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 548.34 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[(2-bromoacetyl)amino]phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 10506812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).