N-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2,5-dioxopyrrol-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide

C27H22F4N2O6S — CID 127025832

IUPACN-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2,5-dioxopyrrol-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=C1C(c2ccc(O)cc2)=C(c2ccc(F)cc2)C(=O)N1CCCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H22F4N2O6S/c28-19-7-3-17(4-8-19)23-24(18-5-9-20(34)10-6-18)26(36)33(25(23)35)16-2-1-15-32-40(37,38)22-13-11-21(12-14-22)39-27(29,30)31/h3-14,32,34H,1-2,15-16H2
InChIKeyIOLFFXZYTGIXAR-UHFFFAOYSA-N
MW578.54 g/mol
LogP4.47
Rot. Bonds10

About N-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2,5-dioxopyrrol-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2,5-dioxopyrrol-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 127025832) has the molecular formula C27H22F4N2O6S and a molecular weight of 578.54 g/mol. Its IUPAC name is N-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2,5-dioxopyrrol-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2,5-dioxopyrrol-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID127025832
Molecular FormulaC27H22F4N2O6S
Molecular Weight578.54 g/mol
Exact Mass578.11
IUPAC NameN-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2,5-dioxopyrrol-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=C1C(c2ccc(O)cc2)=C(c2ccc(F)cc2)C(=O)N1CCCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H22F4N2O6S/c28-19-7-3-17(4-8-19)23-24(18-5-9-20(34)10-6-18)26(36)33(25(23)35)16-2-1-15-32-40(37,38)22-13-11-21(12-14-22)39-27(29,30)31/h3-14,32,34H,1-2,15-16H2
InChIKeyIOLFFXZYTGIXAR-UHFFFAOYSA-N
XLogP4.47
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.54
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N-(4-hydroxybutyl)-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 11509340
4-tert-butyl-N-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)pyrrol-1-yl]butyl]benzenesulfonamide
CID 141387307
N-(3-piperidin-1-ylpropyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 8824051
N-[6-(1,3-dioxoisoindol-2-yl)hexyl]-4-methoxybenzenesulfonamide
CID 168878182
1-methyl-N-[2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]pyrrole-2-carboxamide
CID 39984860
2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid
CID 2473183
5-[(4-hydroxyphenyl)sulfonylamino]pentanamide
CID 114162417
N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 55949741
N-(3-oxo-3-piperidin-1-ylpropyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 27658627
4-fluoro-N-(4-hydrazinyl-4-oxobutyl)benzenesulfonamide
CID 135347429
3-(4-fluorophenyl)-1-(3-methoxypropyl)-4-[3-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110586349
N-propan-2-yl-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 27648395

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2,5-dioxopyrrol-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2,5-dioxopyrrol-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 127025832) is N-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2,5-dioxopyrrol-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2,5-dioxopyrrol-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2,5-dioxopyrrol-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide is O=C1C(c2ccc(O)cc2)=C(c2ccc(F)cc2)C(=O)N1CCCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2,5-dioxopyrrol-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is IOLFFXZYTGIXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N2O6S/c28-19-7-3-17(4-8-19)23-24(18-5-9-20(34)10-6-18)26(36)33(25(23)35)16-2-1-15-32-40(37,38)22-13-11-21(12-14-22)39-27(29,30)31/h3-14,32,34H,1-2,15-16H2.
What are the key properties of N-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2,5-dioxopyrrol-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2,5-dioxopyrrol-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 578.54 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-2,5-dioxopyrrol-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 127025832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).