5-[[2-[4-(dimethylamino)butanoylamino]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

C23H26FN3O6S — CID 71006835

IUPAC5-[[2-[4-(dimethylamino)butanoylamino]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
SMILESCN(C)CCCC(=O)Nc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)OCC1CC21
InChIInChI=1S/C23H26FN3O6S/c1-27(2)9-3-4-20(28)25-18-11-14(24)5-8-19(18)34(31,32)26-17-7-6-15-16-10-13(16)12-33-22(15)21(17)23(29)30/h5-8,11,13,16,26H,3-4,9-10,12H2,1-2H3,(H,25,28)(H,29,30)
InChIKeyHLOFTUAXAMEBGF-UHFFFAOYSA-N
MW491.54 g/mol
LogP3.10
Rot. Bonds9

About 5-[[2-[4-(dimethylamino)butanoylamino]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

5-[[2-[4-(dimethylamino)butanoylamino]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (PubChem CID 71006835) has the molecular formula C23H26FN3O6S and a molecular weight of 491.54 g/mol. Its IUPAC name is 5-[[2-[4-(dimethylamino)butanoylamino]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[4-(dimethylamino)butanoylamino]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
PubChem CID71006835
Molecular FormulaC23H26FN3O6S
Molecular Weight491.54 g/mol
Exact Mass491.15
IUPAC Name5-[[2-[4-(dimethylamino)butanoylamino]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
SMILESCN(C)CCCC(=O)Nc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)OCC1CC21
InChIInChI=1S/C23H26FN3O6S/c1-27(2)9-3-4-20(28)25-18-11-14(24)5-8-19(18)34(31,32)26-17-7-6-15-16-10-13(16)12-33-22(15)21(17)23(29)30/h5-8,11,13,16,26H,3-4,9-10,12H2,1-2H3,(H,25,28)(H,29,30)
InChIKeyHLOFTUAXAMEBGF-UHFFFAOYSA-N
XLogP3.10
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-(dimethylamino)butanoylamino]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
The IUPAC name of 5-[[2-[4-(dimethylamino)butanoylamino]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (CID 71006835) is 5-[[2-[4-(dimethylamino)butanoylamino]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.
What is the SMILES notation for 5-[[2-[4-(dimethylamino)butanoylamino]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
The canonical SMILES for 5-[[2-[4-(dimethylamino)butanoylamino]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is CN(C)CCCC(=O)Nc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)OCC1CC21.
What is the InChIKey of 5-[[2-[4-(dimethylamino)butanoylamino]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
The InChIKey is HLOFTUAXAMEBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O6S/c1-27(2)9-3-4-20(28)25-18-11-14(24)5-8-19(18)34(31,32)26-17-7-6-15-16-10-13(16)12-33-22(15)21(17)23(29)30/h5-8,11,13,16,26H,3-4,9-10,12H2,1-2H3,(H,25,28)(H,29,30).
What are the key properties of 5-[[2-[4-(dimethylamino)butanoylamino]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?
5-[[2-[4-(dimethylamino)butanoylamino]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid has a molecular weight of 491.54 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-(dimethylamino)butanoylamino]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is sourced from PubChem (CID 71006835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).