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

C25H27F3N4O4S2 — CID 91163525

IUPAC2-ethoxy-N-[1-methyl-5-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]-2,3-dihydro-1H-inden-2-yl]-4-(trifluoromethyl)benzamide
SMILESCCOc1cc(C(F)(F)F)ccc1C(=O)NC1Cc2cc(S(=O)(=O)N(c3nncs3)C(C)C)ccc2C1C
InChIInChI=1S/C25H27F3N4O4S2/c1-5-36-22-12-17(25(26,27)28)6-8-20(22)23(33)30-21-11-16-10-18(7-9-19(16)15(21)4)38(34,35)32(14(2)3)24-31-29-13-37-24/h6-10,12-15,21H,5,11H2,1-4H3,(H,30,33)
InChIKeyUFEUWDVMDOARDD-UHFFFAOYSA-N
MW568.64 g/mol
LogP5.02
Rot. Bonds8

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

2-ethoxy-N-[1-methyl-5-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]-2,3-dihydro-1H-inden-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 91163525) has the molecular formula C25H27F3N4O4S2 and a molecular weight of 568.64 g/mol. Its IUPAC name is 2-ethoxy-N-[1-methyl-5-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]-2,3-dihydro-1H-inden-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[1-methyl-5-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]-2,3-dihydro-1H-inden-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID91163525
Molecular FormulaC25H27F3N4O4S2
Molecular Weight568.64 g/mol
Exact Mass568.14
IUPAC Name2-ethoxy-N-[1-methyl-5-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]-2,3-dihydro-1H-inden-2-yl]-4-(trifluoromethyl)benzamide
SMILESCCOc1cc(C(F)(F)F)ccc1C(=O)NC1Cc2cc(S(=O)(=O)N(c3nncs3)C(C)C)ccc2C1C
InChIInChI=1S/C25H27F3N4O4S2/c1-5-36-22-12-17(25(26,27)28)6-8-20(22)23(33)30-21-11-16-10-18(7-9-19(16)15(21)4)38(34,35)32(14(2)3)24-31-29-13-37-24/h6-10,12-15,21H,5,11H2,1-4H3,(H,30,33)
InChIKeyUFEUWDVMDOARDD-UHFFFAOYSA-N
XLogP5.02
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.64
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[1-methyl-5-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]-2,3-dihydro-1H-inden-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-ethoxy-N-[1-methyl-5-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]-2,3-dihydro-1H-inden-2-yl]-4-(trifluoromethyl)benzamide (CID 91163525) is 2-ethoxy-N-[1-methyl-5-[propan-2-yl(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-[1-methyl-5-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]-2,3-dihydro-1H-inden-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-ethoxy-N-[1-methyl-5-[propan-2-yl(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)NC1Cc2cc(S(=O)(=O)N(c3nncs3)C(C)C)ccc2C1C.
What is the InChIKey of 2-ethoxy-N-[1-methyl-5-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]-2,3-dihydro-1H-inden-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is UFEUWDVMDOARDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O4S2/c1-5-36-22-12-17(25(26,27)28)6-8-20(22)23(33)30-21-11-16-10-18(7-9-19(16)15(21)4)38(34,35)32(14(2)3)24-31-29-13-37-24/h6-10,12-15,21H,5,11H2,1-4H3,(H,30,33).
What are the key properties of 2-ethoxy-N-[1-methyl-5-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]-2,3-dihydro-1H-inden-2-yl]-4-(trifluoromethyl)benzamide?
2-ethoxy-N-[1-methyl-5-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]-2,3-dihydro-1H-inden-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 568.64 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[1-methyl-5-[propan-2-yl(1,3,4-thiadiazol-2-yl)sulfamoyl]-2,3-dihydro-1H-inden-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 91163525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).