methanesulfonic acid;(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide

C18H21F3N2O4S — CID 154730643

IUPACmethanesulfonic acid;(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide
SMILESCS(=O)(=O)O.C[C@H](NCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(N)=O
InChIInChI=1S/C17H17F3N2O.CH4O3S/c1-11(16(21)23)22-10-12-2-4-13(5-3-12)14-6-8-15(9-7-14)17(18,19)20;1-5(2,3)4/h2-9,11,22H,10H2,1H3,(H2,21,23);1H3,(H,2,3,4)/t11-;/m0./s1
InChIKeyAXIUZWFYRNNIFL-MERQFXBCSA-N
MW418.44 g/mol
LogP2.84
Rot. Bonds5

About methanesulfonic acid;(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide

methanesulfonic acid;(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide (PubChem CID 154730643) has the molecular formula C18H21F3N2O4S and a molecular weight of 418.44 g/mol. Its IUPAC name is methanesulfonic acid;(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide.

Molecular Properties

Compound Namemethanesulfonic acid;(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide
PubChem CID154730643
Molecular FormulaC18H21F3N2O4S
Molecular Weight418.44 g/mol
Exact Mass418.12
IUPAC Namemethanesulfonic acid;(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide
SMILESCS(=O)(=O)O.C[C@H](NCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(N)=O
InChIInChI=1S/C17H17F3N2O.CH4O3S/c1-11(16(21)23)22-10-12-2-4-13(5-3-12)14-6-8-15(9-7-14)17(18,19)20;1-5(2,3)4/h2-9,11,22H,10H2,1H3,(H2,21,23);1H3,(H,2,3,4)/t11-;/m0./s1
InChIKeyAXIUZWFYRNNIFL-MERQFXBCSA-N
XLogP2.84
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methanesulfonic acid;2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide
CID 175034702
(2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]propanamide
CID 121266437
(2S)-2-[[4-(3-fluorophenyl)phenyl]methylamino]propanamide
CID 121266382
methanesulfonic acid;2-[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]ethylamino]propanamide
CID 166633388
(2R)-2-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]butanamide
CID 157198688
2-[(4-bromophenyl)methylamino]propanamide
CID 43402314
(2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid
CID 93056728
2-[[4-(trifluoromethyl)phenyl]methylamino]propan-1-ol
CID 43499702
methyl (2S)-2-[[2-amino-5-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanoate
CID 69234632
methyl 2-[(4-methylphenyl)methylamino]propanoate
CID 19362169
N-[[4-(trifluoromethyl)phenyl]methyl]methanesulfonamide
CID 4637501
(2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide;methanesulfonic acid
CID 3038502

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide?
The IUPAC name of methanesulfonic acid;(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide (CID 154730643) is methanesulfonic acid;(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide.
What is the SMILES notation for methanesulfonic acid;(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide?
The canonical SMILES for methanesulfonic acid;(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide is CS(=O)(=O)O.C[C@H](NCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(N)=O.
What is the InChIKey of methanesulfonic acid;(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide?
The InChIKey is AXIUZWFYRNNIFL-MERQFXBCSA-N. The full InChI is InChI=1S/C17H17F3N2O.CH4O3S/c1-11(16(21)23)22-10-12-2-4-13(5-3-12)14-6-8-15(9-7-14)17(18,19)20;1-5(2,3)4/h2-9,11,22H,10H2,1H3,(H2,21,23);1H3,(H,2,3,4)/t11-;/m0./s1.
What are the key properties of methanesulfonic acid;(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide?
methanesulfonic acid;(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide has a molecular weight of 418.44 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide is sourced from PubChem (CID 154730643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).