4-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide

C18H16Cl2F4N4O4S — CID 167080301

IUPAC4-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)c(F)c(N2CCN(C(=O)CNc3cc(Cl)c(Cl)cc3O)CC2)c(F)c1F
InChIInChI=1S/C18H16Cl2F4N4O4S/c19-8-5-10(11(29)6-9(8)20)26-7-12(30)27-1-3-28(4-2-27)17-13(21)15(23)18(33(25,31)32)16(24)14(17)22/h5-6,26,29H,1-4,7H2,(H2,25,31,32)
InChIKeyYAJIBETVYQKPDK-UHFFFAOYSA-N
MW531.32 g/mol
LogP2.66
Rot. Bonds5

About 4-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide

4-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide (PubChem CID 167080301) has the molecular formula C18H16Cl2F4N4O4S and a molecular weight of 531.32 g/mol. Its IUPAC name is 4-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide
PubChem CID167080301
Molecular FormulaC18H16Cl2F4N4O4S
Molecular Weight531.32 g/mol
Exact Mass530.02
IUPAC Name4-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)c(F)c(N2CCN(C(=O)CNc3cc(Cl)c(Cl)cc3O)CC2)c(F)c1F
InChIInChI=1S/C18H16Cl2F4N4O4S/c19-8-5-10(11(29)6-9(8)20)26-7-12(30)27-1-3-28(4-2-27)17-13(21)15(23)18(33(25,31)32)16(24)14(17)22/h5-6,26,29H,1-4,7H2,(H2,25,31,32)
InChIKeyYAJIBETVYQKPDK-UHFFFAOYSA-N
XLogP2.66
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.32
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-3,5,6-trifluoro-4-(trifluoromethoxy)benzenesulfonamide
CID 167080477
1-[4-(azetidin-3-yl)piperazin-1-yl]-2-(4,5-dichloro-2-hydroxyanilino)ethanone;hydrochloride
CID 131734446
1-(4-acetylpiperazin-1-yl)-2-(4-chloro-2-hydroxy-5-methylanilino)ethanone
CID 134369108
2-(2,5-dichloroanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 109002270
2-(4-chloro-2-fluoroanilino)-1-pyrrolidin-1-ylethanone
CID 60631356
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-fluoroanilino)ethanone
CID 51490486
2-(4-chloro-2-fluoroanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 2486451
2-(2,3-dichloroanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 109002179
2-(2,5-dichloroanilino)-1-piperidin-1-ylethanone
CID 28568208
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2,4-difluoroanilino)ethanone
CID 109004385
2-(3,4-dichloroanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 109002268
2-(3-chloro-2-methylanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 17395805

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide?
The IUPAC name of 4-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide (CID 167080301) is 4-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide.
What is the SMILES notation for 4-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide?
The canonical SMILES for 4-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide is NS(=O)(=O)c1c(F)c(F)c(N2CCN(C(=O)CNc3cc(Cl)c(Cl)cc3O)CC2)c(F)c1F.
What is the InChIKey of 4-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide?
The InChIKey is YAJIBETVYQKPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2F4N4O4S/c19-8-5-10(11(29)6-9(8)20)26-7-12(30)27-1-3-28(4-2-27)17-13(21)15(23)18(33(25,31)32)16(24)14(17)22/h5-6,26,29H,1-4,7H2,(H2,25,31,32).
What are the key properties of 4-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide?
4-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide has a molecular weight of 531.32 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide is sourced from PubChem (CID 167080301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).