2,2,2-trifluoroacetic acid;2,4,6-trimethyl-N-[5-(4-methylpiperazine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide

C27H36F3N5O5S — CID 146059204

IUPAC2,2,2-trifluoroacetic acid;2,4,6-trimethyl-N-[5-(4-methylpiperazine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)N3CCN(C)CC3)ccc2N2CCNCC2)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H35N5O3S.C2HF3O2/c1-18-15-19(2)24(20(3)16-18)34(32,33)27-22-17-21(25(31)30-13-11-28(4)12-14-30)5-6-23(22)29-9-7-26-8-10-29;3-2(4,5)1(6)7/h5-6,15-17,26-27H,7-14H2,1-4H3;(H,6,7)
InChIKeyICOMTYLQFTUOBP-UHFFFAOYSA-N
MW599.68 g/mol
LogP2.84
Rot. Bonds5

About 2,2,2-trifluoroacetic acid;2,4,6-trimethyl-N-[5-(4-methylpiperazine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide

2,2,2-trifluoroacetic acid;2,4,6-trimethyl-N-[5-(4-methylpiperazine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide (PubChem CID 146059204) has the molecular formula C27H36F3N5O5S and a molecular weight of 599.68 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;2,4,6-trimethyl-N-[5-(4-methylpiperazine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;2,4,6-trimethyl-N-[5-(4-methylpiperazine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide
PubChem CID146059204
Molecular FormulaC27H36F3N5O5S
Molecular Weight599.68 g/mol
Exact Mass599.24
IUPAC Name2,2,2-trifluoroacetic acid;2,4,6-trimethyl-N-[5-(4-methylpiperazine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)N3CCN(C)CC3)ccc2N2CCNCC2)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H35N5O3S.C2HF3O2/c1-18-15-19(2)24(20(3)16-18)34(32,33)27-22-17-21(25(31)30-13-11-28(4)12-14-30)5-6-23(22)29-9-7-26-8-10-29;3-2(4,5)1(6)7/h5-6,15-17,26-27H,7-14H2,1-4H3;(H,6,7)
InChIKeyICOMTYLQFTUOBP-UHFFFAOYSA-N
XLogP2.84
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.68
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-N-[5-(4-methylpiperidine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058991
4-chloro-N-[2-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058952
N-[5-(azepane-1-carbonyl)-2-piperazin-1-ylphenyl]-4-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146059195
2,4-dimethyl-N-[2-piperazin-1-yl-5-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 46333360
3-[(2,4-dimethylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059395
4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
CID 46291947
N-[5-(4-ethylpiperazine-1-carbonyl)-2-piperazin-1-ylphenyl]-2,4,5-trimethylbenzenesulfonamide
CID 46333482
3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059408
3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059259
3-[(2,4-dimethylphenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46291737
(3-fluoro-4-piperazin-1-ylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 59295895
4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid
CID 146059430

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;2,4,6-trimethyl-N-[5-(4-methylpiperazine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide?
The IUPAC name of 2,2,2-trifluoroacetic acid;2,4,6-trimethyl-N-[5-(4-methylpiperazine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide (CID 146059204) is 2,2,2-trifluoroacetic acid;2,4,6-trimethyl-N-[5-(4-methylpiperazine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;2,4,6-trimethyl-N-[5-(4-methylpiperazine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide?
The canonical SMILES for 2,2,2-trifluoroacetic acid;2,4,6-trimethyl-N-[5-(4-methylpiperazine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)N3CCN(C)CC3)ccc2N2CCNCC2)c(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;2,4,6-trimethyl-N-[5-(4-methylpiperazine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide?
The InChIKey is ICOMTYLQFTUOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3S.C2HF3O2/c1-18-15-19(2)24(20(3)16-18)34(32,33)27-22-17-21(25(31)30-13-11-28(4)12-14-30)5-6-23(22)29-9-7-26-8-10-29;3-2(4,5)1(6)7/h5-6,15-17,26-27H,7-14H2,1-4H3;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;2,4,6-trimethyl-N-[5-(4-methylpiperazine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide?
2,2,2-trifluoroacetic acid;2,4,6-trimethyl-N-[5-(4-methylpiperazine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide has a molecular weight of 599.68 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;2,4,6-trimethyl-N-[5-(4-methylpiperazine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide is sourced from PubChem (CID 146059204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).