N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1,1-dioxothiane-4-carboxamide

C21H23F3N2O7S2 — CID 169307841

IUPACN-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1,1-dioxothiane-4-carboxamide
SMILESCCOc1cc(NC(=O)C2CCS(=O)(=O)CC2)ccc1S(=O)(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O7S2/c1-2-32-18-13-15(25-20(27)14-8-10-34(28,29)11-9-14)6-7-19(18)35(30,31)26-16-4-3-5-17(12-16)33-21(22,23)24/h3-7,12-14,26H,2,8-11H2,1H3,(H,25,27)
InChIKeyIUEBHGISTVZPRA-UHFFFAOYSA-N
MW536.55 g/mol
LogP3.55
Rot. Bonds8

About N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1,1-dioxothiane-4-carboxamide

N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1,1-dioxothiane-4-carboxamide (PubChem CID 169307841) has the molecular formula C21H23F3N2O7S2 and a molecular weight of 536.55 g/mol. Its IUPAC name is N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1,1-dioxothiane-4-carboxamide.

Molecular Properties

Compound NameN-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1,1-dioxothiane-4-carboxamide
PubChem CID169307841
Molecular FormulaC21H23F3N2O7S2
Molecular Weight536.55 g/mol
Exact Mass536.09
IUPAC NameN-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1,1-dioxothiane-4-carboxamide
SMILESCCOc1cc(NC(=O)C2CCS(=O)(=O)CC2)ccc1S(=O)(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O7S2/c1-2-32-18-13-15(25-20(27)14-8-10-34(28,29)11-9-14)6-7-19(18)35(30,31)26-16-4-3-5-17(12-16)33-21(22,23)24/h3-7,12-14,26H,2,8-11H2,1H3,(H,25,27)
InChIKeyIUEBHGISTVZPRA-UHFFFAOYSA-N
XLogP3.55
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.55
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-4-hydroxycyclohexane-1-carboxamide
CID 169308033
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-4-hydroxy-4-methylcyclohexane-1-carboxamide
CID 169307655
2-cyclopropyl-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-hydroxyacetamide
CID 169308031
(2S)-2-cyclopentyl-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-hydroxyacetamide
CID 169307931
(1S,6R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-6-(hydroxymethyl)cyclohex-3-ene-1-carboxamide
CID 169307967
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1-hydroxycyclopropane-1-carboxamide
CID 169307922
2-ethoxy-4-(methylamino)-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 170347385
2-cyclohexyl-3-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]anilino]-3-oxopropanoic acid
CID 169308158
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3,4-dihydroxybutanamide
CID 169307679
(2S)-2-acetamido-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-methylbutanamide
CID 169204669
(2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylbutanamide
CID 169204494
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-hydroxy-2-methyl-3-(oxan-4-yl)propanamide
CID 169307699

Frequently Asked Questions

What is the IUPAC name of N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1,1-dioxothiane-4-carboxamide?
The IUPAC name of N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1,1-dioxothiane-4-carboxamide (CID 169307841) is N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1,1-dioxothiane-4-carboxamide.
What is the SMILES notation for N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1,1-dioxothiane-4-carboxamide?
The canonical SMILES for N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1,1-dioxothiane-4-carboxamide is CCOc1cc(NC(=O)C2CCS(=O)(=O)CC2)ccc1S(=O)(=O)Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1,1-dioxothiane-4-carboxamide?
The InChIKey is IUEBHGISTVZPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O7S2/c1-2-32-18-13-15(25-20(27)14-8-10-34(28,29)11-9-14)6-7-19(18)35(30,31)26-16-4-3-5-17(12-16)33-21(22,23)24/h3-7,12-14,26H,2,8-11H2,1H3,(H,25,27).
What are the key properties of N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1,1-dioxothiane-4-carboxamide?
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1,1-dioxothiane-4-carboxamide has a molecular weight of 536.55 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 169307841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).