(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-chlorophenyl)sulfonylamino]propanamide

C17H13ClF6N2O3S — CID 28549157

IUPAC(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-chlorophenyl)sulfonylamino]propanamide
SMILESC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H13ClF6N2O3S/c1-9(26-30(28,29)14-4-2-12(18)3-5-14)15(27)25-13-7-10(16(19,20)21)6-11(8-13)17(22,23)24/h2-9,26H,1H3,(H,25,27)/t9-/m0/s1
InChIKeyJKHZYKHBSMYOPR-VIFPVBQESA-N
MW474.81 g/mol
LogP4.68
Rot. Bonds5

About (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-chlorophenyl)sulfonylamino]propanamide

(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-chlorophenyl)sulfonylamino]propanamide (PubChem CID 28549157) has the molecular formula C17H13ClF6N2O3S and a molecular weight of 474.81 g/mol. Its IUPAC name is (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-chlorophenyl)sulfonylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-chlorophenyl)sulfonylamino]propanamide
PubChem CID28549157
Molecular FormulaC17H13ClF6N2O3S
Molecular Weight474.81 g/mol
Exact Mass474.02
IUPAC Name(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-chlorophenyl)sulfonylamino]propanamide
SMILESC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H13ClF6N2O3S/c1-9(26-30(28,29)14-4-2-12(18)3-5-14)15(27)25-13-7-10(16(19,20)21)6-11(8-13)17(22,23)24/h2-9,26H,1H3,(H,25,27)/t9-/m0/s1
InChIKeyJKHZYKHBSMYOPR-VIFPVBQESA-N
XLogP4.68
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.81
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
CID 28549200
(2S)-N-(4-chlorophenyl)-2-[(4-fluorophenyl)sulfonylamino]propanamide
CID 9068716
(2R)-2-[(4-chlorophenyl)sulfonylamino]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 2204915
2-[(4-chlorophenyl)sulfonylamino]-N-phenylpropanamide
CID 50740302
(2S)-N-(4-acetamidophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanamide
CID 2100165
(2R)-2-[(4-methylphenyl)sulfonylamino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 1378166
2-[(4-chlorophenyl)sulfonylamino]-3-methyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 2768785
(2S)-2-[(4-chlorophenyl)sulfonylamino]-N-(3-fluoro-4-methylphenyl)propanamide
CID 41260416
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 124551745
N-(4-bromophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanamide
CID 50740332
(2R)-2-[(4-chlorophenyl)sulfonylamino]-N-(2,5-difluorophenyl)propanamide
CID 28549159
(2R)-N-(3-chloro-4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]propanamide
CID 1263361

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-chlorophenyl)sulfonylamino]propanamide?
The IUPAC name of (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-chlorophenyl)sulfonylamino]propanamide (CID 28549157) is (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-chlorophenyl)sulfonylamino]propanamide.
What is the SMILES notation for (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-chlorophenyl)sulfonylamino]propanamide?
The canonical SMILES for (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-chlorophenyl)sulfonylamino]propanamide is C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-chlorophenyl)sulfonylamino]propanamide?
The InChIKey is JKHZYKHBSMYOPR-VIFPVBQESA-N. The full InChI is InChI=1S/C17H13ClF6N2O3S/c1-9(26-30(28,29)14-4-2-12(18)3-5-14)15(27)25-13-7-10(16(19,20)21)6-11(8-13)17(22,23)24/h2-9,26H,1H3,(H,25,27)/t9-/m0/s1.
What are the key properties of (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-chlorophenyl)sulfonylamino]propanamide?
(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-chlorophenyl)sulfonylamino]propanamide has a molecular weight of 474.81 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-chlorophenyl)sulfonylamino]propanamide is sourced from PubChem (CID 28549157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).