N-ethyl-N-[2-[4-methoxy-N-methyl-3-(trifluoromethyl)anilino]-1-phenylethyl]-1,1-dioxothiane-4-carboxamide

C25H31F3N2O4S — CID 138726756

IUPACN-ethyl-N-[2-[4-methoxy-N-methyl-3-(trifluoromethyl)anilino]-1-phenylethyl]-1,1-dioxothiane-4-carboxamide
SMILESCCN(C(=O)C1CCS(=O)(=O)CC1)C(CN(C)c1ccc(OC)c(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C25H31F3N2O4S/c1-4-30(24(31)19-12-14-35(32,33)15-13-19)22(18-8-6-5-7-9-18)17-29(2)20-10-11-23(34-3)21(16-20)25(26,27)28/h5-11,16,19,22H,4,12-15,17H2,1-3H3
InChIKeyGCYCZRQMIOQYOG-UHFFFAOYSA-N
MW512.59 g/mol
LogP4.56
Rot. Bonds8

About N-ethyl-N-[2-[4-methoxy-N-methyl-3-(trifluoromethyl)anilino]-1-phenylethyl]-1,1-dioxothiane-4-carboxamide

N-ethyl-N-[2-[4-methoxy-N-methyl-3-(trifluoromethyl)anilino]-1-phenylethyl]-1,1-dioxothiane-4-carboxamide (PubChem CID 138726756) has the molecular formula C25H31F3N2O4S and a molecular weight of 512.59 g/mol. Its IUPAC name is N-ethyl-N-[2-[4-methoxy-N-methyl-3-(trifluoromethyl)anilino]-1-phenylethyl]-1,1-dioxothiane-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[4-methoxy-N-methyl-3-(trifluoromethyl)anilino]-1-phenylethyl]-1,1-dioxothiane-4-carboxamide
PubChem CID138726756
Molecular FormulaC25H31F3N2O4S
Molecular Weight512.59 g/mol
Exact Mass512.20
IUPAC NameN-ethyl-N-[2-[4-methoxy-N-methyl-3-(trifluoromethyl)anilino]-1-phenylethyl]-1,1-dioxothiane-4-carboxamide
SMILESCCN(C(=O)C1CCS(=O)(=O)CC1)C(CN(C)c1ccc(OC)c(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C25H31F3N2O4S/c1-4-30(24(31)19-12-14-35(32,33)15-13-19)22(18-8-6-5-7-9-18)17-29(2)20-10-11-23(34-3)21(16-20)25(26,27)28/h5-11,16,19,22H,4,12-15,17H2,1-3H3
InChIKeyGCYCZRQMIOQYOG-UHFFFAOYSA-N
XLogP4.56
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[4-methoxy-N-methyl-3-(trifluoromethyl)anilino]-1-phenylethyl]-1,1-dioxothiane-4-carboxamide?
The IUPAC name of N-ethyl-N-[2-[4-methoxy-N-methyl-3-(trifluoromethyl)anilino]-1-phenylethyl]-1,1-dioxothiane-4-carboxamide (CID 138726756) is N-ethyl-N-[2-[4-methoxy-N-methyl-3-(trifluoromethyl)anilino]-1-phenylethyl]-1,1-dioxothiane-4-carboxamide.
What is the SMILES notation for N-ethyl-N-[2-[4-methoxy-N-methyl-3-(trifluoromethyl)anilino]-1-phenylethyl]-1,1-dioxothiane-4-carboxamide?
The canonical SMILES for N-ethyl-N-[2-[4-methoxy-N-methyl-3-(trifluoromethyl)anilino]-1-phenylethyl]-1,1-dioxothiane-4-carboxamide is CCN(C(=O)C1CCS(=O)(=O)CC1)C(CN(C)c1ccc(OC)c(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of N-ethyl-N-[2-[4-methoxy-N-methyl-3-(trifluoromethyl)anilino]-1-phenylethyl]-1,1-dioxothiane-4-carboxamide?
The InChIKey is GCYCZRQMIOQYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O4S/c1-4-30(24(31)19-12-14-35(32,33)15-13-19)22(18-8-6-5-7-9-18)17-29(2)20-10-11-23(34-3)21(16-20)25(26,27)28/h5-11,16,19,22H,4,12-15,17H2,1-3H3.
What are the key properties of N-ethyl-N-[2-[4-methoxy-N-methyl-3-(trifluoromethyl)anilino]-1-phenylethyl]-1,1-dioxothiane-4-carboxamide?
N-ethyl-N-[2-[4-methoxy-N-methyl-3-(trifluoromethyl)anilino]-1-phenylethyl]-1,1-dioxothiane-4-carboxamide has a molecular weight of 512.59 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[4-methoxy-N-methyl-3-(trifluoromethyl)anilino]-1-phenylethyl]-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 138726756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).