5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-1-N,3-N-bis(2,3,4-trihydroxybutyl)benzene-1,3-dicarboxamide

C23H27F4N3O10S — CID 67899872

IUPAC5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-1-N,3-N-bis(2,3,4-trihydroxybutyl)benzene-1,3-dicarboxamide
SMILESO=C(NCC(O)C(O)CO)c1cc(C(=O)NCC(O)C(O)CO)cc(S(=O)(=O)Nc2ccc(F)c(C(F)(F)F)c2)c1
InChIInChI=1S/C23H27F4N3O10S/c24-16-2-1-13(6-15(16)23(25,26)27)30-41(39,40)14-4-11(21(37)28-7-17(33)19(35)9-31)3-12(5-14)22(38)29-8-18(34)20(36)10-32/h1-6,17-20,30-36H,7-10H2,(H,28,37)(H,29,38)
InChIKeyWIXDEXYGPSUQQG-UHFFFAOYSA-N
MW613.54 g/mol
LogP-1.47
Rot. Bonds13

About 5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-1-N,3-N-bis(2,3,4-trihydroxybutyl)benzene-1,3-dicarboxamide

5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-1-N,3-N-bis(2,3,4-trihydroxybutyl)benzene-1,3-dicarboxamide (PubChem CID 67899872) has the molecular formula C23H27F4N3O10S and a molecular weight of 613.54 g/mol. Its IUPAC name is 5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-1-N,3-N-bis(2,3,4-trihydroxybutyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-1-N,3-N-bis(2,3,4-trihydroxybutyl)benzene-1,3-dicarboxamide
PubChem CID67899872
Molecular FormulaC23H27F4N3O10S
Molecular Weight613.54 g/mol
Exact Mass613.14
IUPAC Name5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-1-N,3-N-bis(2,3,4-trihydroxybutyl)benzene-1,3-dicarboxamide
SMILESO=C(NCC(O)C(O)CO)c1cc(C(=O)NCC(O)C(O)CO)cc(S(=O)(=O)Nc2ccc(F)c(C(F)(F)F)c2)c1
InChIInChI=1S/C23H27F4N3O10S/c24-16-2-1-13(6-15(16)23(25,26)27)30-41(39,40)14-4-11(21(37)28-7-17(33)19(35)9-31)3-12(5-14)22(38)29-8-18(34)20(36)10-32/h1-6,17-20,30-36H,7-10H2,(H,28,37)(H,29,38)
InChIKeyWIXDEXYGPSUQQG-UHFFFAOYSA-N
XLogP-1.47
TPSA225.75 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.54
LogP ≤ 5-1.47
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-N-(2,3,4-trihydroxybutyl)benzamide
CID 19888166
4-acetyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3694127
2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoic acid
CID 15676596
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-(trifluoromethyl)benzamide
CID 65037242
4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-methylbenzamide
CID 47516564
N,N-diethyl-4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 47516560
3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-hydroxypropanoic acid
CID 66165014
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 60596501
4-ethoxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 28560515
4-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 52544449
2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]acetic acid
CID 19764014
2-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]propanoic acid
CID 61457742

Frequently Asked Questions

What is the IUPAC name of 5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-1-N,3-N-bis(2,3,4-trihydroxybutyl)benzene-1,3-dicarboxamide?
The IUPAC name of 5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-1-N,3-N-bis(2,3,4-trihydroxybutyl)benzene-1,3-dicarboxamide (CID 67899872) is 5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-1-N,3-N-bis(2,3,4-trihydroxybutyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-1-N,3-N-bis(2,3,4-trihydroxybutyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-1-N,3-N-bis(2,3,4-trihydroxybutyl)benzene-1,3-dicarboxamide is O=C(NCC(O)C(O)CO)c1cc(C(=O)NCC(O)C(O)CO)cc(S(=O)(=O)Nc2ccc(F)c(C(F)(F)F)c2)c1.
What is the InChIKey of 5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-1-N,3-N-bis(2,3,4-trihydroxybutyl)benzene-1,3-dicarboxamide?
The InChIKey is WIXDEXYGPSUQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4N3O10S/c24-16-2-1-13(6-15(16)23(25,26)27)30-41(39,40)14-4-11(21(37)28-7-17(33)19(35)9-31)3-12(5-14)22(38)29-8-18(34)20(36)10-32/h1-6,17-20,30-36H,7-10H2,(H,28,37)(H,29,38).
What are the key properties of 5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-1-N,3-N-bis(2,3,4-trihydroxybutyl)benzene-1,3-dicarboxamide?
5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-1-N,3-N-bis(2,3,4-trihydroxybutyl)benzene-1,3-dicarboxamide has a molecular weight of 613.54 g/mol, XLogP of -1.47, 13 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]-1-N,3-N-bis(2,3,4-trihydroxybutyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 67899872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).