chloromethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenyl)sulfonyl-2-methylpropanamide

C20H17ClF3N3O4S2 — CID 157445170

IUPACchloromethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenyl)sulfonyl-2-methylpropanamide
SMILESCCl.[C-]#[N+]c1ccc(NC(=O)[C@](C)(O)CS(=O)(=O)c2ccc(N=C=S)cc2)cc1C(F)(F)F
InChIInChI=1S/C19H14F3N3O4S2.CH3Cl/c1-18(27,10-31(28,29)14-6-3-12(4-7-14)24-11-30)17(26)25-13-5-8-16(23-2)15(9-13)19(20,21)22;1-2/h3-9,27H,10H2,1H3,(H,25,26);1H3/t18-;/m1./s1
InChIKeyBSDDIDPNEDTKSK-GMUIIQOCSA-N
MW519.95 g/mol
LogP5.01
Rot. Bonds6

About chloromethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenyl)sulfonyl-2-methylpropanamide

chloromethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenyl)sulfonyl-2-methylpropanamide (PubChem CID 157445170) has the molecular formula C20H17ClF3N3O4S2 and a molecular weight of 519.95 g/mol. Its IUPAC name is chloromethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenyl)sulfonyl-2-methylpropanamide.

Molecular Properties

Compound Namechloromethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenyl)sulfonyl-2-methylpropanamide
PubChem CID157445170
Molecular FormulaC20H17ClF3N3O4S2
Molecular Weight519.95 g/mol
Exact Mass519.03
IUPAC Namechloromethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenyl)sulfonyl-2-methylpropanamide
SMILESCCl.[C-]#[N+]c1ccc(NC(=O)[C@](C)(O)CS(=O)(=O)c2ccc(N=C=S)cc2)cc1C(F)(F)F
InChIInChI=1S/C19H14F3N3O4S2.CH3Cl/c1-18(27,10-31(28,29)14-6-3-12(4-7-14)24-11-30)17(26)25-13-5-8-16(23-2)15(9-13)19(20,21)22;1-2/h3-9,27H,10H2,1H3,(H,25,26);1H3/t18-;/m1./s1
InChIKeyBSDDIDPNEDTKSK-GMUIIQOCSA-N
XLogP5.01
TPSA100.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.95
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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
fluoromethane;(2R)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenoxy)-2-methylpropanamide
CID 161329776
(2S)-2-hydroxy-3-(4-isothiocyanatophenyl)sulfonyl-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 58601422
[4-[(2R)-2-hydroxy-3-[4-isocyano-3-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl]sulfonylphenyl]-propyltin
CID 59903816
(2R)-3-bromo-2-hydroxy-2-methyl-N-[4-(113C)methylidyne(15N)azaniumyl-3-(trifluoromethyl)phenyl]propanamide
CID 59140696
(2R)-2-hydroxy-3-iodo-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 59903838
(2S)-3-(4-acetamidoanilino)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 58618825
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 58233827
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
(2S)-3-[4-[(2-chloroacetyl)amino]phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 122661353
(2S)-2-hydroxy-3-(4-isothiocyanatoanilino)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 23648215
(2R)-3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 76972530

Frequently Asked Questions

What is the IUPAC name of chloromethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenyl)sulfonyl-2-methylpropanamide?
The IUPAC name of chloromethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenyl)sulfonyl-2-methylpropanamide (CID 157445170) is chloromethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenyl)sulfonyl-2-methylpropanamide.
What is the SMILES notation for chloromethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenyl)sulfonyl-2-methylpropanamide?
The canonical SMILES for chloromethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenyl)sulfonyl-2-methylpropanamide is CCl.[C-]#[N+]c1ccc(NC(=O)[C@](C)(O)CS(=O)(=O)c2ccc(N=C=S)cc2)cc1C(F)(F)F.
What is the InChIKey of chloromethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenyl)sulfonyl-2-methylpropanamide?
The InChIKey is BSDDIDPNEDTKSK-GMUIIQOCSA-N. The full InChI is InChI=1S/C19H14F3N3O4S2.CH3Cl/c1-18(27,10-31(28,29)14-6-3-12(4-7-14)24-11-30)17(26)25-13-5-8-16(23-2)15(9-13)19(20,21)22;1-2/h3-9,27H,10H2,1H3,(H,25,26);1H3/t18-;/m1./s1.
What are the key properties of chloromethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenyl)sulfonyl-2-methylpropanamide?
chloromethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenyl)sulfonyl-2-methylpropanamide has a molecular weight of 519.95 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenyl)sulfonyl-2-methylpropanamide is sourced from PubChem (CID 157445170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).