(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide

C22H17ClF4N2O3S — CID 28541201

IUPAC(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
SMILESO=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H17ClF4N2O3S/c23-15-6-11-19(18(13-15)22(25,26)27)28-21(30)20(12-14-4-2-1-3-5-14)29-33(31,32)17-9-7-16(24)8-10-17/h1-11,13,20,29H,12H2,(H,28,30)/t20-/m0/s1
InChIKeyCENFAFNIGCISDP-FQEVSTJZSA-N
MW500.90 g/mol
LogP5.03
Rot. Bonds7

About (2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide

(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 28541201) has the molecular formula C22H17ClF4N2O3S and a molecular weight of 500.90 g/mol. Its IUPAC name is (2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID28541201
Molecular FormulaC22H17ClF4N2O3S
Molecular Weight500.90 g/mol
Exact Mass500.06
IUPAC Name(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
SMILESO=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H17ClF4N2O3S/c23-15-6-11-19(18(13-15)22(25,26)27)28-21(30)20(12-14-4-2-1-3-5-14)29-33(31,32)17-9-7-16(24)8-10-17/h1-11,13,20,29H,12H2,(H,28,30)/t20-/m0/s1
InChIKeyCENFAFNIGCISDP-FQEVSTJZSA-N
XLogP5.03
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.90
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28541204
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenylpropanamide
CID 94860925
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(5-fluoro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891401
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43890914
(2R)-N-(4-chlorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540829
(2S)-N-(3,4-difluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28541415
(2S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540814
(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(2-methylphenyl)-3-phenylpropanamide
CID 28540720
(2S)-2-(benzenesulfonamido)-3-phenyl-N-(2,3,4-trifluorophenyl)propanamide
CID 92645963
(2S)-2-[(4-chlorophenyl)sulfonylamino]-N-(2-methylsulfanylphenyl)-3-phenylpropanamide
CID 41382148
(2R)-2-[(2,5-dichlorophenyl)sulfonylamino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropanamide
CID 99945760
(2S)-N-(2-benzoyl-4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 15327306

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide (CID 28541201) is (2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide is O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is CENFAFNIGCISDP-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H17ClF4N2O3S/c23-15-6-11-19(18(13-15)22(25,26)27)28-21(30)20(12-14-4-2-1-3-5-14)29-33(31,32)17-9-7-16(24)8-10-17/h1-11,13,20,29H,12H2,(H,28,30)/t20-/m0/s1.
What are the key properties of (2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide?
(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 500.90 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 28541201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).