2-ethoxy-N-[5-[phenyl(1,3,4-thiadiazol-2-yl)sulfamoyl]-2,3-dihydro-1H-inden-2-yl]-4-(trifluoromethyl)benzamide

C27H23F3N4O4S2 — CID 91251775

IUPAC2-ethoxy-N-[5-[phenyl(1,3,4-thiadiazol-2-yl)sulfamoyl]-2,3-dihydro-1H-inden-2-yl]-4-(trifluoromethyl)benzamide
SMILESCCOc1cc(C(F)(F)F)ccc1C(=O)NC1Cc2ccc(S(=O)(=O)N(c3ccccc3)c3nncs3)cc2C1
InChIInChI=1S/C27H23F3N4O4S2/c1-2-38-24-15-19(27(28,29)30)9-11-23(24)25(35)32-20-12-17-8-10-22(14-18(17)13-20)40(36,37)34(26-33-31-16-39-26)21-6-4-3-5-7-21/h3-11,14-16,20H,2,12-13H2,1H3,(H,32,35)
InChIKeyKPHZRYKMDZDQSP-UHFFFAOYSA-N
MW588.63 g/mol
LogP5.38
Rot. Bonds8

About 2-ethoxy-N-[5-[phenyl(1,3,4-thiadiazol-2-yl)sulfamoyl]-2,3-dihydro-1H-inden-2-yl]-4-(trifluoromethyl)benzamide

2-ethoxy-N-[5-[phenyl(1,3,4-thiadiazol-2-yl)sulfamoyl]-2,3-dihydro-1H-inden-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 91251775) has the molecular formula C27H23F3N4O4S2 and a molecular weight of 588.63 g/mol. Its IUPAC name is 2-ethoxy-N-[5-[phenyl(1,3,4-thiadiazol-2-yl)sulfamoyl]-2,3-dihydro-1H-inden-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[5-[phenyl(1,3,4-thiadiazol-2-yl)sulfamoyl]-2,3-dihydro-1H-inden-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID91251775
Molecular FormulaC27H23F3N4O4S2
Molecular Weight588.63 g/mol
Exact Mass588.11
IUPAC Name2-ethoxy-N-[5-[phenyl(1,3,4-thiadiazol-2-yl)sulfamoyl]-2,3-dihydro-1H-inden-2-yl]-4-(trifluoromethyl)benzamide
SMILESCCOc1cc(C(F)(F)F)ccc1C(=O)NC1Cc2ccc(S(=O)(=O)N(c3ccccc3)c3nncs3)cc2C1
InChIInChI=1S/C27H23F3N4O4S2/c1-2-38-24-15-19(27(28,29)30)9-11-23(24)25(35)32-20-12-17-8-10-22(14-18(17)13-20)40(36,37)34(26-33-31-16-39-26)21-6-4-3-5-7-21/h3-11,14-16,20H,2,12-13H2,1H3,(H,32,35)
InChIKeyKPHZRYKMDZDQSP-UHFFFAOYSA-N
XLogP5.38
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.63
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[5-[phenyl(1,3,4-thiadiazol-2-yl)sulfamoyl]-2,3-dihydro-1H-inden-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-ethoxy-N-[5-[phenyl(1,3,4-thiadiazol-2-yl)sulfamoyl]-2,3-dihydro-1H-inden-2-yl]-4-(trifluoromethyl)benzamide (CID 91251775) is 2-ethoxy-N-[5-[phenyl(1,3,4-thiadiazol-2-yl)sulfamoyl]-2,3-dihydro-1H-inden-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-ethoxy-N-[5-[phenyl(1,3,4-thiadiazol-2-yl)sulfamoyl]-2,3-dihydro-1H-inden-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-ethoxy-N-[5-[phenyl(1,3,4-thiadiazol-2-yl)sulfamoyl]-2,3-dihydro-1H-inden-2-yl]-4-(trifluoromethyl)benzamide is CCOc1cc(C(F)(F)F)ccc1C(=O)NC1Cc2ccc(S(=O)(=O)N(c3ccccc3)c3nncs3)cc2C1.
What is the InChIKey of 2-ethoxy-N-[5-[phenyl(1,3,4-thiadiazol-2-yl)sulfamoyl]-2,3-dihydro-1H-inden-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is KPHZRYKMDZDQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O4S2/c1-2-38-24-15-19(27(28,29)30)9-11-23(24)25(35)32-20-12-17-8-10-22(14-18(17)13-20)40(36,37)34(26-33-31-16-39-26)21-6-4-3-5-7-21/h3-11,14-16,20H,2,12-13H2,1H3,(H,32,35).
What are the key properties of 2-ethoxy-N-[5-[phenyl(1,3,4-thiadiazol-2-yl)sulfamoyl]-2,3-dihydro-1H-inden-2-yl]-4-(trifluoromethyl)benzamide?
2-ethoxy-N-[5-[phenyl(1,3,4-thiadiazol-2-yl)sulfamoyl]-2,3-dihydro-1H-inden-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 588.63 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[5-[phenyl(1,3,4-thiadiazol-2-yl)sulfamoyl]-2,3-dihydro-1H-inden-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 91251775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).