[(3-chloro-2-methylphenyl)sulfonyl-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]amino] 2,2,2-trifluoroacetate

C18H18ClF3N4O5S2 — CID 87546273

IUPAC[(3-chloro-2-methylphenyl)sulfonyl-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]amino] 2,2,2-trifluoroacetate
SMILESCc1c(Cl)cccc1S(=O)(=O)N(OC(=O)C(F)(F)F)c1nc(CC(=O)N2CCNCC2)cs1
InChIInChI=1S/C18H18ClF3N4O5S2/c1-11-13(19)3-2-4-14(11)33(29,30)26(31-16(28)18(20,21)22)17-24-12(10-32-17)9-15(27)25-7-5-23-6-8-25/h2-4,10,23H,5-9H2,1H3
InChIKeyMZJWQJQAPDWZIP-UHFFFAOYSA-N
MW526.95 g/mol
LogP2.30
Rot. Bonds6

About [(3-chloro-2-methylphenyl)sulfonyl-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]amino] 2,2,2-trifluoroacetate

[(3-chloro-2-methylphenyl)sulfonyl-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]amino] 2,2,2-trifluoroacetate (PubChem CID 87546273) has the molecular formula C18H18ClF3N4O5S2 and a molecular weight of 526.95 g/mol. Its IUPAC name is [(3-chloro-2-methylphenyl)sulfonyl-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3-chloro-2-methylphenyl)sulfonyl-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]amino] 2,2,2-trifluoroacetate
PubChem CID87546273
Molecular FormulaC18H18ClF3N4O5S2
Molecular Weight526.95 g/mol
Exact Mass526.04
IUPAC Name[(3-chloro-2-methylphenyl)sulfonyl-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]amino] 2,2,2-trifluoroacetate
SMILESCc1c(Cl)cccc1S(=O)(=O)N(OC(=O)C(F)(F)F)c1nc(CC(=O)N2CCNCC2)cs1
InChIInChI=1S/C18H18ClF3N4O5S2/c1-11-13(19)3-2-4-14(11)33(29,30)26(31-16(28)18(20,21)22)17-24-12(10-32-17)9-15(27)25-7-5-23-6-8-25/h2-4,10,23H,5-9H2,1H3
InChIKeyMZJWQJQAPDWZIP-UHFFFAOYSA-N
XLogP2.30
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.95
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3-chloro-2-methylphenyl)sulfonyl-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]amino] 2,2,2-trifluoroacetate 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 [(3-chloro-2-methylphenyl)sulfonyl-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [(3-chloro-2-methylphenyl)sulfonyl-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]amino] 2,2,2-trifluoroacetate (CID 87546273) is [(3-chloro-2-methylphenyl)sulfonyl-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3-chloro-2-methylphenyl)sulfonyl-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3-chloro-2-methylphenyl)sulfonyl-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]amino] 2,2,2-trifluoroacetate is Cc1c(Cl)cccc1S(=O)(=O)N(OC(=O)C(F)(F)F)c1nc(CC(=O)N2CCNCC2)cs1.
What is the InChIKey of [(3-chloro-2-methylphenyl)sulfonyl-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]amino] 2,2,2-trifluoroacetate?
The InChIKey is MZJWQJQAPDWZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O5S2/c1-11-13(19)3-2-4-14(11)33(29,30)26(31-16(28)18(20,21)22)17-24-12(10-32-17)9-15(27)25-7-5-23-6-8-25/h2-4,10,23H,5-9H2,1H3.
What are the key properties of [(3-chloro-2-methylphenyl)sulfonyl-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]amino] 2,2,2-trifluoroacetate?
[(3-chloro-2-methylphenyl)sulfonyl-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]amino] 2,2,2-trifluoroacetate has a molecular weight of 526.95 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-chloro-2-methylphenyl)sulfonyl-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87546273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).