3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide

C30H32F3N3O5S — CID 59637679

IUPAC3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
SMILES[C-]#[N+]c1ccc(NC(=O)C(C)(O)CS(=O)(=O)c2ccccc2Cc2ccccc2OCCCN(C)C)cc1C(F)(F)F
InChIInChI=1S/C30H32F3N3O5S/c1-29(38,28(37)35-23-14-15-25(34-2)24(19-23)30(31,32)33)20-42(39,40)27-13-8-6-11-22(27)18-21-10-5-7-12-26(21)41-17-9-16-36(3)4/h5-8,10-15,19,38H,9,16-18,20H2,1,3-4H3,(H,35,37)
InChIKeyDIQPHYYQRJPQJD-UHFFFAOYSA-N
MW603.66 g/mol
LogP5.34
Rot. Bonds12

About 3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide

3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide (PubChem CID 59637679) has the molecular formula C30H32F3N3O5S and a molecular weight of 603.66 g/mol. Its IUPAC name is 3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
PubChem CID59637679
Molecular FormulaC30H32F3N3O5S
Molecular Weight603.66 g/mol
Exact Mass603.20
IUPAC Name3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
SMILES[C-]#[N+]c1ccc(NC(=O)C(C)(O)CS(=O)(=O)c2ccccc2Cc2ccccc2OCCCN(C)C)cc1C(F)(F)F
InChIInChI=1S/C30H32F3N3O5S/c1-29(38,28(37)35-23-14-15-25(34-2)24(19-23)30(31,32)33)20-42(39,40)27-13-8-6-11-22(27)18-21-10-5-7-12-26(21)41-17-9-16-36(3)4/h5-8,10-15,19,38H,9,16-18,20H2,1,3-4H3,(H,35,37)
InChIKeyDIQPHYYQRJPQJD-UHFFFAOYSA-N
XLogP5.34
TPSA100.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.66
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
[4-[(2R)-2-hydroxy-3-[4-isocyano-3-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl]sulfonylphenyl]-propyltin
CID 59903816
(2S)-3-(4-acetamidoanilino)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 58618825
(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
fluoromethane;(2R)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenoxy)-2-methylpropanamide
CID 161329776
ethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methyl-4-pyridin-3-ylbutanamide
CID 90810434
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[4-(3-hydroxypropyl)naphthalen-1-yl]sulfonyl-2-methylpropanamide
CID 24768061
(2R)-3-bromo-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-(trifluoromethyl)aniline;methane
CID 157086431
(2R)-3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 76972530

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide?
The IUPAC name of 3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide (CID 59637679) is 3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide.
What is the SMILES notation for 3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide?
The canonical SMILES for 3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide is [C-]#[N+]c1ccc(NC(=O)C(C)(O)CS(=O)(=O)c2ccccc2Cc2ccccc2OCCCN(C)C)cc1C(F)(F)F.
What is the InChIKey of 3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide?
The InChIKey is DIQPHYYQRJPQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N3O5S/c1-29(38,28(37)35-23-14-15-25(34-2)24(19-23)30(31,32)33)20-42(39,40)27-13-8-6-11-22(27)18-21-10-5-7-12-26(21)41-17-9-16-36(3)4/h5-8,10-15,19,38H,9,16-18,20H2,1,3-4H3,(H,35,37).
What are the key properties of 3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide?
3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide has a molecular weight of 603.66 g/mol, XLogP of 5.34, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]phenyl]sulfonyl-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide is sourced from PubChem (CID 59637679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).