N-(2-methylpropyl)-4-piperazin-1-yl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid

C26H35F3N4O5S — CID 146059478

IUPACN-(2-methylpropyl)-4-piperazin-1-yl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)NCC(C)C)ccc2N2CCNCC2)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C24H34N4O3S.C2HF3O2/c1-16(2)15-26-24(29)20-6-7-22(28-10-8-25-9-11-28)21(14-20)27-32(30,31)23-13-18(4)17(3)12-19(23)5;3-2(4,5)1(6)7/h6-7,12-14,16,25,27H,8-11,15H2,1-5H3,(H,26,29);(H,6,7)
InChIKeyQWZZHCJDSVLXPY-UHFFFAOYSA-N
MW572.65 g/mol
LogP3.84
Rot. Bonds7

About N-(2-methylpropyl)-4-piperazin-1-yl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid

N-(2-methylpropyl)-4-piperazin-1-yl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 146059478) has the molecular formula C26H35F3N4O5S and a molecular weight of 572.65 g/mol. Its IUPAC name is N-(2-methylpropyl)-4-piperazin-1-yl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-methylpropyl)-4-piperazin-1-yl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid
PubChem CID146059478
Molecular FormulaC26H35F3N4O5S
Molecular Weight572.65 g/mol
Exact Mass572.23
IUPAC NameN-(2-methylpropyl)-4-piperazin-1-yl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)NCC(C)C)ccc2N2CCNCC2)cc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C24H34N4O3S.C2HF3O2/c1-16(2)15-26-24(29)20-6-7-22(28-10-8-25-9-11-28)21(14-20)27-32(30,31)23-13-18(4)17(3)12-19(23)5;3-2(4,5)1(6)7/h6-7,12-14,16,25,27H,8-11,15H2,1-5H3,(H,26,29);(H,6,7)
InChIKeyQWZZHCJDSVLXPY-UHFFFAOYSA-N
XLogP3.84
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.65
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid
CID 146059430
3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059482
3-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059466
3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide
CID 46333780
4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide
CID 46333735
3-[(2,4-dimethylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059395
3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059259
N-(oxolan-2-ylmethyl)-4-piperazin-1-yl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide
CID 46333531
3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059425
3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059408
3-[(2-fluorophenyl)sulfonylamino]-N-(2-methoxyethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059374
3-[(3-chloro-4-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059433

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-4-piperazin-1-yl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-methylpropyl)-4-piperazin-1-yl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid (CID 146059478) is N-(2-methylpropyl)-4-piperazin-1-yl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-methylpropyl)-4-piperazin-1-yl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-methylpropyl)-4-piperazin-1-yl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid is Cc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)NCC(C)C)ccc2N2CCNCC2)cc1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-methylpropyl)-4-piperazin-1-yl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is QWZZHCJDSVLXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3S.C2HF3O2/c1-16(2)15-26-24(29)20-6-7-22(28-10-8-25-9-11-28)21(14-20)27-32(30,31)23-13-18(4)17(3)12-19(23)5;3-2(4,5)1(6)7/h6-7,12-14,16,25,27H,8-11,15H2,1-5H3,(H,26,29);(H,6,7).
What are the key properties of N-(2-methylpropyl)-4-piperazin-1-yl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid?
N-(2-methylpropyl)-4-piperazin-1-yl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 572.65 g/mol, XLogP of 3.84, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-4-piperazin-1-yl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146059478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).