3-chloro-2-methyl-N-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C18H20ClF3N4O5S2 — CID 87546271

IUPAC3-chloro-2-methyl-N-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(=O)N2CCNCC2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19ClN4O3S2.C2HF3O2/c1-11-13(17)3-2-4-14(11)26(23,24)20-16-19-12(10-25-16)9-15(22)21-7-5-18-6-8-21;3-2(4,5)1(6)7/h2-4,10,18H,5-9H2,1H3,(H,19,20);(H,6,7)
InChIKeyBNXRPBHLSFLTSL-UHFFFAOYSA-N
MW528.96 g/mol
LogP2.51
Rot. Bonds5

About 3-chloro-2-methyl-N-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid

3-chloro-2-methyl-N-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 87546271) has the molecular formula C18H20ClF3N4O5S2 and a molecular weight of 528.96 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID87546271
Molecular FormulaC18H20ClF3N4O5S2
Molecular Weight528.96 g/mol
Exact Mass528.05
IUPAC Name3-chloro-2-methyl-N-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(=O)N2CCNCC2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19ClN4O3S2.C2HF3O2/c1-11-13(17)3-2-4-14(11)26(23,24)20-16-19-12(10-25-16)9-15(22)21-7-5-18-6-8-21;3-2(4,5)1(6)7/h2-4,10,18H,5-9H2,1H3,(H,19,20);(H,6,7)
InChIKeyBNXRPBHLSFLTSL-UHFFFAOYSA-N
XLogP2.51
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.96
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-chloro-2-methyl-N-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 87546271) is 3-chloro-2-methyl-N-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-chloro-2-methyl-N-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-chloro-2-methyl-N-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(=O)N2CCNCC2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-chloro-2-methyl-N-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is BNXRPBHLSFLTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3S2.C2HF3O2/c1-11-13(17)3-2-4-14(11)26(23,24)20-16-19-12(10-25-16)9-15(22)21-7-5-18-6-8-21;3-2(4,5)1(6)7/h2-4,10,18H,5-9H2,1H3,(H,19,20);(H,6,7).
What are the key properties of 3-chloro-2-methyl-N-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
3-chloro-2-methyl-N-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 528.96 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[4-(2-oxo-2-piperazin-1-ylethyl)-1,3-thiazol-2-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87546271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).