2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxylic acid

C22H22F2N2O5S2 — CID 118146663

IUPAC2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxylic acid
SMILES[H]N=S1(=O)CCC2(CC1)c1c(ccc(C(=O)O)c1F)N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1
InChIInChI=1S/C22H22F2N2O5S2/c23-14-3-5-15(6-4-14)33(30,31)26-17-8-7-16(21(27)28)19(24)18(17)22(20(26)13-1-2-13)9-11-32(25,29)12-10-22/h3-8,13,20,25H,1-2,9-12H2,(H,27,28)
InChIKeyFUCOHRXDXHLHCJ-UHFFFAOYSA-N
MW496.56 g/mol
LogP3.73
Rot. Bonds4

About 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxylic acid

2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxylic acid (PubChem CID 118146663) has the molecular formula C22H22F2N2O5S2 and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxylic acid
PubChem CID118146663
Molecular FormulaC22H22F2N2O5S2
Molecular Weight496.56 g/mol
Exact Mass496.09
IUPAC Name2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxylic acid
SMILES[H]N=S1(=O)CCC2(CC1)c1c(ccc(C(=O)O)c1F)N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1
InChIInChI=1S/C22H22F2N2O5S2/c23-14-3-5-15(6-4-14)33(30,31)26-17-8-7-16(21(27)28)19(24)18(17)22(20(26)13-1-2-13)9-11-32(25,29)12-10-22/h3-8,13,20,25H,1-2,9-12H2,(H,27,28)
InChIKeyFUCOHRXDXHLHCJ-UHFFFAOYSA-N
XLogP3.73
TPSA115.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxylic acid?
The IUPAC name of 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxylic acid (CID 118146663) is 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxylic acid.
What is the SMILES notation for 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxylic acid?
The canonical SMILES for 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxylic acid is [H]N=S1(=O)CCC2(CC1)c1c(ccc(C(=O)O)c1F)N(S(=O)(=O)c1ccc(F)cc1)C2C1CC1.
What is the InChIKey of 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxylic acid?
The InChIKey is FUCOHRXDXHLHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O5S2/c23-14-3-5-15(6-4-14)33(30,31)26-17-8-7-16(21(27)28)19(24)18(17)22(20(26)13-1-2-13)9-11-32(25,29)12-10-22/h3-8,13,20,25H,1-2,9-12H2,(H,27,28).
What are the key properties of 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxylic acid?
2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxylic acid has a molecular weight of 496.56 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-carboxylic acid is sourced from PubChem (CID 118146663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).