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

C19H17Cl2F5N4O5S — CID 167080300

IUPAC4-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-3-(difluoromethoxy)-2,5,6-trifluorobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)c(F)c(N2CCN(C(=O)CNc3cc(Cl)c(Cl)cc3O)CC2)c(OC(F)F)c1F
InChIInChI=1S/C19H17Cl2F5N4O5S/c20-8-5-10(11(31)6-9(8)21)28-7-12(32)29-1-3-30(4-2-29)16-13(22)14(23)18(36(27,33)34)15(24)17(16)35-19(25)26/h5-6,19,28,31H,1-4,7H2,(H2,27,33,34)
InChIKeyQISVUWHOHYHRNR-UHFFFAOYSA-N
MW579.33 g/mol
LogP3.13
Rot. Bonds7

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

4-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-3-(difluoromethoxy)-2,5,6-trifluorobenzenesulfonamide (PubChem CID 167080300) has the molecular formula C19H17Cl2F5N4O5S and a molecular weight of 579.33 g/mol. Its IUPAC name is 4-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-3-(difluoromethoxy)-2,5,6-trifluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-3-(difluoromethoxy)-2,5,6-trifluorobenzenesulfonamide
PubChem CID167080300
Molecular FormulaC19H17Cl2F5N4O5S
Molecular Weight579.33 g/mol
Exact Mass578.02
IUPAC Name4-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-3-(difluoromethoxy)-2,5,6-trifluorobenzenesulfonamide
SMILESNS(=O)(=O)c1c(F)c(F)c(N2CCN(C(=O)CNc3cc(Cl)c(Cl)cc3O)CC2)c(OC(F)F)c1F
InChIInChI=1S/C19H17Cl2F5N4O5S/c20-8-5-10(11(31)6-9(8)21)28-7-12(32)29-1-3-30(4-2-29)16-13(22)14(23)18(36(27,33)34)15(24)17(16)35-19(25)26/h5-6,19,28,31H,1-4,7H2,(H2,27,33,34)
InChIKeyQISVUWHOHYHRNR-UHFFFAOYSA-N
XLogP3.13
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.33
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-3-(difluoromethoxy)-2,5,6-trifluorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-3-(difluoromethoxy)-2,5,6-trifluorobenzenesulfonamide?
The IUPAC name of 4-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-3-(difluoromethoxy)-2,5,6-trifluorobenzenesulfonamide (CID 167080300) is 4-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-3-(difluoromethoxy)-2,5,6-trifluorobenzenesulfonamide.
What is the SMILES notation for 4-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-3-(difluoromethoxy)-2,5,6-trifluorobenzenesulfonamide?
The canonical SMILES for 4-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-3-(difluoromethoxy)-2,5,6-trifluorobenzenesulfonamide is NS(=O)(=O)c1c(F)c(F)c(N2CCN(C(=O)CNc3cc(Cl)c(Cl)cc3O)CC2)c(OC(F)F)c1F.
What is the InChIKey of 4-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-3-(difluoromethoxy)-2,5,6-trifluorobenzenesulfonamide?
The InChIKey is QISVUWHOHYHRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F5N4O5S/c20-8-5-10(11(31)6-9(8)21)28-7-12(32)29-1-3-30(4-2-29)16-13(22)14(23)18(36(27,33)34)15(24)17(16)35-19(25)26/h5-6,19,28,31H,1-4,7H2,(H2,27,33,34).
What are the key properties of 4-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-3-(difluoromethoxy)-2,5,6-trifluorobenzenesulfonamide?
4-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-3-(difluoromethoxy)-2,5,6-trifluorobenzenesulfonamide has a molecular weight of 579.33 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-3-(difluoromethoxy)-2,5,6-trifluorobenzenesulfonamide is sourced from PubChem (CID 167080300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).