fluoro 2-[(3-chloro-2-methylphenyl)sulfonyl-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2,2-difluoroacetate

C19H20ClF3N4O5S2 — CID 68716481

IUPACfluoro 2-[(3-chloro-2-methylphenyl)sulfonyl-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2,2-difluoroacetate
SMILESCc1c(Cl)cccc1S(=O)(=O)N(c1nc(CC(=O)N2CCN(C)CC2)cs1)C(F)(F)C(=O)OF
InChIInChI=1S/C19H20ClF3N4O5S2/c1-12-14(20)4-3-5-15(12)34(30,31)27(19(21,22)17(29)32-23)18-24-13(11-33-18)10-16(28)26-8-6-25(2)7-9-26/h3-5,11H,6-10H2,1-2H3
InChIKeyNLOVUFKTVUSYPU-UHFFFAOYSA-N
MW540.97 g/mol
LogP2.64
Rot. Bonds7

About fluoro 2-[(3-chloro-2-methylphenyl)sulfonyl-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2,2-difluoroacetate

fluoro 2-[(3-chloro-2-methylphenyl)sulfonyl-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2,2-difluoroacetate (PubChem CID 68716481) has the molecular formula C19H20ClF3N4O5S2 and a molecular weight of 540.97 g/mol. Its IUPAC name is fluoro 2-[(3-chloro-2-methylphenyl)sulfonyl-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2,2-difluoroacetate.

Molecular Properties

Compound Namefluoro 2-[(3-chloro-2-methylphenyl)sulfonyl-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2,2-difluoroacetate
PubChem CID68716481
Molecular FormulaC19H20ClF3N4O5S2
Molecular Weight540.97 g/mol
Exact Mass540.05
IUPAC Namefluoro 2-[(3-chloro-2-methylphenyl)sulfonyl-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2,2-difluoroacetate
SMILESCc1c(Cl)cccc1S(=O)(=O)N(c1nc(CC(=O)N2CCN(C)CC2)cs1)C(F)(F)C(=O)OF
InChIInChI=1S/C19H20ClF3N4O5S2/c1-12-14(20)4-3-5-15(12)34(30,31)27(19(21,22)17(29)32-23)18-24-13(11-33-18)10-16(28)26-8-6-25(2)7-9-26/h3-5,11H,6-10H2,1-2H3
InChIKeyNLOVUFKTVUSYPU-UHFFFAOYSA-N
XLogP2.64
TPSA100.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.97
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of fluoro 2-[(3-chloro-2-methylphenyl)sulfonyl-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2,2-difluoroacetate?
The IUPAC name of fluoro 2-[(3-chloro-2-methylphenyl)sulfonyl-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2,2-difluoroacetate (CID 68716481) is fluoro 2-[(3-chloro-2-methylphenyl)sulfonyl-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2,2-difluoroacetate.
What is the SMILES notation for fluoro 2-[(3-chloro-2-methylphenyl)sulfonyl-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2,2-difluoroacetate?
The canonical SMILES for fluoro 2-[(3-chloro-2-methylphenyl)sulfonyl-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2,2-difluoroacetate is Cc1c(Cl)cccc1S(=O)(=O)N(c1nc(CC(=O)N2CCN(C)CC2)cs1)C(F)(F)C(=O)OF.
What is the InChIKey of fluoro 2-[(3-chloro-2-methylphenyl)sulfonyl-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2,2-difluoroacetate?
The InChIKey is NLOVUFKTVUSYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N4O5S2/c1-12-14(20)4-3-5-15(12)34(30,31)27(19(21,22)17(29)32-23)18-24-13(11-33-18)10-16(28)26-8-6-25(2)7-9-26/h3-5,11H,6-10H2,1-2H3.
What are the key properties of fluoro 2-[(3-chloro-2-methylphenyl)sulfonyl-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2,2-difluoroacetate?
fluoro 2-[(3-chloro-2-methylphenyl)sulfonyl-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2,2-difluoroacetate has a molecular weight of 540.97 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2-[(3-chloro-2-methylphenyl)sulfonyl-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2,2-difluoroacetate is sourced from PubChem (CID 68716481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).