phenyl N-methylsulfonyl-N'-[2-[[5-[[methyl-(2,2,2-trichloroacetyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]carbamimidate

C19H22Cl3N3O5S2 — CID 19847900

IUPACphenyl N-methylsulfonyl-N'-[2-[[5-[[methyl-(2,2,2-trichloroacetyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]carbamimidate
SMILESCN(Cc1ccc(CSCC/N=C(\NS(C)(=O)=O)Oc2ccccc2)o1)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C19H22Cl3N3O5S2/c1-25(17(26)19(20,21)22)12-15-8-9-16(29-15)13-31-11-10-23-18(24-32(2,27)28)30-14-6-4-3-5-7-14/h3-9H,10-13H2,1-2H3,(H,23,24)
InChIKeyKCLPCYKLAKEGKK-UHFFFAOYSA-N
MW542.89 g/mol
LogP3.83
Rot. Bonds9

About phenyl N-methylsulfonyl-N'-[2-[[5-[[methyl-(2,2,2-trichloroacetyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]carbamimidate

phenyl N-methylsulfonyl-N'-[2-[[5-[[methyl-(2,2,2-trichloroacetyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]carbamimidate (PubChem CID 19847900) has the molecular formula C19H22Cl3N3O5S2 and a molecular weight of 542.89 g/mol. Its IUPAC name is phenyl N-methylsulfonyl-N'-[2-[[5-[[methyl-(2,2,2-trichloroacetyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]carbamimidate.

Molecular Properties

Compound Namephenyl N-methylsulfonyl-N'-[2-[[5-[[methyl-(2,2,2-trichloroacetyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]carbamimidate
PubChem CID19847900
Molecular FormulaC19H22Cl3N3O5S2
Molecular Weight542.89 g/mol
Exact Mass541.01
IUPAC Namephenyl N-methylsulfonyl-N'-[2-[[5-[[methyl-(2,2,2-trichloroacetyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]carbamimidate
SMILESCN(Cc1ccc(CSCC/N=C(\NS(C)(=O)=O)Oc2ccccc2)o1)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C19H22Cl3N3O5S2/c1-25(17(26)19(20,21)22)12-15-8-9-16(29-15)13-31-11-10-23-18(24-32(2,27)28)30-14-6-4-3-5-7-14/h3-9H,10-13H2,1-2H3,(H,23,24)
InChIKeyKCLPCYKLAKEGKK-UHFFFAOYSA-N
XLogP3.83
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.89
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze phenyl N-methylsulfonyl-N'-[2-[[5-[[methyl-(2,2,2-trichloroacetyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]carbamimidate with MolForge

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Related Compounds

methyl N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamimidothioate
CID 134132168
N-cyano-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]methanimidamide
CID 10801728
phenyl N-[(5-methylfuran-2-yl)methyl]-N-propan-2-ylcarbamate
CID 61068434
phenyl N-methyl-N-[2-[methyl(phenoxycarbonyl)amino]ethyl]carbamate
CID 124926393
N-[[5-(2-aminoethylsulfanylmethyl)furan-2-yl]methyl]-N-methylhydroxylamine;dihydrochloride
CID 131712297
phenyl N-carbamoyl-N-(2,2,2-trichloroacetyl)carbamate
CID 57060406
1-N-[2-[[5-[(N-methylanilino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
CID 88782852
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 43025602
2,2,2-trichloroethyl N-[[5-(hydroxymethyl)furan-2-yl]methyl]-N-methylcarbamate
CID 14671748
diphenyl 2-methyl-2-methylsulfonylpropanedioate
CID 44634248
phenyl N-(ethylsulfanylmethyl)-N-methylcarbamate
CID 22245503
phenyl N-methyl-N-prop-2-ynylcarbamate
CID 21388381

Frequently Asked Questions

What is the IUPAC name of phenyl N-methylsulfonyl-N'-[2-[[5-[[methyl-(2,2,2-trichloroacetyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]carbamimidate?
The IUPAC name of phenyl N-methylsulfonyl-N'-[2-[[5-[[methyl-(2,2,2-trichloroacetyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]carbamimidate (CID 19847900) is phenyl N-methylsulfonyl-N'-[2-[[5-[[methyl-(2,2,2-trichloroacetyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]carbamimidate.
What is the SMILES notation for phenyl N-methylsulfonyl-N'-[2-[[5-[[methyl-(2,2,2-trichloroacetyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]carbamimidate?
The canonical SMILES for phenyl N-methylsulfonyl-N'-[2-[[5-[[methyl-(2,2,2-trichloroacetyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]carbamimidate is CN(Cc1ccc(CSCC/N=C(\NS(C)(=O)=O)Oc2ccccc2)o1)C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of phenyl N-methylsulfonyl-N'-[2-[[5-[[methyl-(2,2,2-trichloroacetyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]carbamimidate?
The InChIKey is KCLPCYKLAKEGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl3N3O5S2/c1-25(17(26)19(20,21)22)12-15-8-9-16(29-15)13-31-11-10-23-18(24-32(2,27)28)30-14-6-4-3-5-7-14/h3-9H,10-13H2,1-2H3,(H,23,24).
What are the key properties of phenyl N-methylsulfonyl-N'-[2-[[5-[[methyl-(2,2,2-trichloroacetyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]carbamimidate?
phenyl N-methylsulfonyl-N'-[2-[[5-[[methyl-(2,2,2-trichloroacetyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]carbamimidate has a molecular weight of 542.89 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-methylsulfonyl-N'-[2-[[5-[[methyl-(2,2,2-trichloroacetyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]carbamimidate is sourced from PubChem (CID 19847900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).