[4-[(2R)-2-hydroxy-3-[4-isocyano-3-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl]sulfonylphenyl]-propyltin

C21H21F3N2O4SSn — CID 59903816

IUPAC[4-[(2R)-2-hydroxy-3-[4-isocyano-3-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl]sulfonylphenyl]-propyltin
SMILES[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)CS(=O)(=O)c2ccc([Sn]CCC)cc2)cc1C(F)(F)F
InChIInChI=1S/C18H14F3N2O4S.C3H7.Sn/c1-17(25,11-28(26,27)13-6-4-3-5-7-13)16(24)23-12-8-9-15(22-2)14(10-12)18(19,20)21;1-3-2;/h4-10,25H,11H2,1H3,(H,23,24);1,3H2,2H3;/t17-;;/m0../s1
InChIKeyNTAXMXDCUZAGCJ-RMRYJAPISA-N
MW573.18 g/mol
LogP3.58
Rot. Bonds8

About [4-[(2R)-2-hydroxy-3-[4-isocyano-3-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl]sulfonylphenyl]-propyltin

[4-[(2R)-2-hydroxy-3-[4-isocyano-3-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl]sulfonylphenyl]-propyltin (PubChem CID 59903816) has the molecular formula C21H21F3N2O4SSn and a molecular weight of 573.18 g/mol. Its IUPAC name is [4-[(2R)-2-hydroxy-3-[4-isocyano-3-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl]sulfonylphenyl]-propyltin.

Molecular Properties

Compound Name[4-[(2R)-2-hydroxy-3-[4-isocyano-3-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl]sulfonylphenyl]-propyltin
PubChem CID59903816
Molecular FormulaC21H21F3N2O4SSn
Molecular Weight573.18 g/mol
Exact Mass574.02
IUPAC Name[4-[(2R)-2-hydroxy-3-[4-isocyano-3-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl]sulfonylphenyl]-propyltin
SMILES[C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)CS(=O)(=O)c2ccc([Sn]CCC)cc2)cc1C(F)(F)F
InChIInChI=1S/C18H14F3N2O4S.C3H7.Sn/c1-17(25,11-28(26,27)13-6-4-3-5-7-13)16(24)23-12-8-9-15(22-2)14(10-12)18(19,20)21;1-3-2;/h4-10,25H,11H2,1H3,(H,23,24);1,3H2,2H3;/t17-;;/m0../s1
InChIKeyNTAXMXDCUZAGCJ-RMRYJAPISA-N
XLogP3.58
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.18
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenyl)sulfonyl-2-methylpropanamide
CID 58601425
chloromethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenyl)sulfonyl-2-methylpropanamide
CID 157445170
sodium;4-fluorobenzenesulfinate;3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide
CID 161121599
(2R)-2-hydroxy-3-iodo-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 59903838
(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-(113C)methylidyne(15N)azaniumyl-3-(trifluoromethyl)phenyl]propanamide
CID 59140696
(2S)-3-(4-acetamidoanilino)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 58618825
(2R)-N-[6-ethyl-5-(trifluoromethyl)-3-pyridinyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide
CID 118614965
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 58233827
3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 59637679
(2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 122661353
7-[4-[(2S)-2-hydroxy-3-(4-isocyano-3-methylanilino)-2-methyl-3-oxopropyl]sulfonylphenyl]heptanoic acid
CID 159422757
(2R)-3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 76972530

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-hydroxy-3-[4-isocyano-3-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl]sulfonylphenyl]-propyltin?
The IUPAC name of [4-[(2R)-2-hydroxy-3-[4-isocyano-3-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl]sulfonylphenyl]-propyltin (CID 59903816) is [4-[(2R)-2-hydroxy-3-[4-isocyano-3-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl]sulfonylphenyl]-propyltin.
What is the SMILES notation for [4-[(2R)-2-hydroxy-3-[4-isocyano-3-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl]sulfonylphenyl]-propyltin?
The canonical SMILES for [4-[(2R)-2-hydroxy-3-[4-isocyano-3-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl]sulfonylphenyl]-propyltin is [C-]#[N+]c1ccc(NC(=O)[C@@](C)(O)CS(=O)(=O)c2ccc([Sn]CCC)cc2)cc1C(F)(F)F.
What is the InChIKey of [4-[(2R)-2-hydroxy-3-[4-isocyano-3-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl]sulfonylphenyl]-propyltin?
The InChIKey is NTAXMXDCUZAGCJ-RMRYJAPISA-N. The full InChI is InChI=1S/C18H14F3N2O4S.C3H7.Sn/c1-17(25,11-28(26,27)13-6-4-3-5-7-13)16(24)23-12-8-9-15(22-2)14(10-12)18(19,20)21;1-3-2;/h4-10,25H,11H2,1H3,(H,23,24);1,3H2,2H3;/t17-;;/m0../s1.
What are the key properties of [4-[(2R)-2-hydroxy-3-[4-isocyano-3-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl]sulfonylphenyl]-propyltin?
[4-[(2R)-2-hydroxy-3-[4-isocyano-3-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl]sulfonylphenyl]-propyltin has a molecular weight of 573.18 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-2-hydroxy-3-[4-isocyano-3-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl]sulfonylphenyl]-propyltin is sourced from PubChem (CID 59903816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).