3-[(3-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

C25H31F3N4O6S — CID 146059230

IUPAC3-[(3-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(S(=O)(=O)Nc2cc(C(=O)NCC3CCCO3)ccc2N2CCNCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30N4O4S.C2HF3O2/c1-17-4-2-6-20(14-17)32(29,30)26-21-15-18(23(28)25-16-19-5-3-13-31-19)7-8-22(21)27-11-9-24-10-12-27;3-2(4,5)1(6)7/h2,4,6-8,14-15,19,24,26H,3,5,9-13,16H2,1H3,(H,25,28);(H,6,7)
InChIKeyHLHCHAQEKCWRIX-UHFFFAOYSA-N
MW572.61 g/mol
LogP2.75
Rot. Bonds7

About 3-[(3-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

3-[(3-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146059230) has the molecular formula C25H31F3N4O6S and a molecular weight of 572.61 g/mol. Its IUPAC name is 3-[(3-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(3-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID146059230
Molecular FormulaC25H31F3N4O6S
Molecular Weight572.61 g/mol
Exact Mass572.19
IUPAC Name3-[(3-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(S(=O)(=O)Nc2cc(C(=O)NCC3CCCO3)ccc2N2CCNCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30N4O4S.C2HF3O2/c1-17-4-2-6-20(14-17)32(29,30)26-21-15-18(23(28)25-16-19-5-3-13-31-19)7-8-22(21)27-11-9-24-10-12-27;3-2(4,5)1(6)7/h2,4,6-8,14-15,19,24,26H,3,5,9-13,16H2,1H3,(H,25,28);(H,6,7)
InChIKeyHLHCHAQEKCWRIX-UHFFFAOYSA-N
XLogP2.75
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.61
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[(3-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]-4-piperazin-1-ylbenzamide
CID 92872241
N-(oxolan-2-ylmethyl)-4-piperazin-1-yl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide
CID 46333531
N-[(3-fluorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059528
3-(methanesulfonamido)-N-(oxolan-2-ylmethyl)-4-piperazin-1-ylbenzamide
CID 46333521
N-[(2-chlorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059356
3-[(4-ethoxyphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4-piperazin-1-ylbenzamide
CID 46333530
3-[(3-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 146074114
3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059408
N-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059297
3-[(3-chloro-4-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059433
3-[(2,4-dimethylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059395
N-ethyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059399

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(3-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (CID 146059230) is 3-[(3-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(3-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(3-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is Cc1cccc(S(=O)(=O)Nc2cc(C(=O)NCC3CCCO3)ccc2N2CCNCC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(3-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is HLHCHAQEKCWRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S.C2HF3O2/c1-17-4-2-6-20(14-17)32(29,30)26-21-15-18(23(28)25-16-19-5-3-13-31-19)7-8-22(21)27-11-9-24-10-12-27;3-2(4,5)1(6)7/h2,4,6-8,14-15,19,24,26H,3,5,9-13,16H2,1H3,(H,25,28);(H,6,7).
What are the key properties of 3-[(3-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
3-[(3-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 572.61 g/mol, XLogP of 2.75, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146059230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).