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

C24H30ClF3N4O5S — CID 146059482

IUPAC3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(=O)NCC(C)C)ccc2N2CCNCC2)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C22H29ClN4O3S.C2HF3O2/c1-15(2)14-25-22(28)17-5-7-21(27-10-8-24-9-11-27)20(12-17)26-31(29,30)18-6-4-16(3)19(23)13-18;3-2(4,5)1(6)7/h4-7,12-13,15,24,26H,8-11,14H2,1-3H3,(H,25,28);(H,6,7)
InChIKeyWHFFTOJMOFBHMH-UHFFFAOYSA-N
MW579.04 g/mol
LogP3.88
Rot. Bonds7

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

3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146059482) has the molecular formula C24H30ClF3N4O5S and a molecular weight of 579.04 g/mol. Its IUPAC name is 3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID146059482
Molecular FormulaC24H30ClF3N4O5S
Molecular Weight579.04 g/mol
Exact Mass578.16
IUPAC Name3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(=O)NCC(C)C)ccc2N2CCNCC2)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C22H29ClN4O3S.C2HF3O2/c1-15(2)14-25-22(28)17-5-7-21(27-10-8-24-9-11-27)20(12-17)26-31(29,30)18-6-4-16(3)19(23)13-18;3-2(4,5)1(6)7/h4-7,12-13,15,24,26H,8-11,14H2,1-3H3,(H,25,28);(H,6,7)
InChIKeyWHFFTOJMOFBHMH-UHFFFAOYSA-N
XLogP3.88
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.04
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059408
3-[(3-chloro-4-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059433
3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide
CID 46333780
N-(2-methylpropyl)-4-piperazin-1-yl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid
CID 146059478
3-[(4-chlorophenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059410
3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059425
3-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059466
3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]-4-piperazin-1-ylbenzamide
CID 92872241
N-[(2-chlorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059356
N-ethyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059399
3-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide
CID 46333711
N-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059297

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (CID 146059482) is 3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCC(C)C)ccc2N2CCNCC2)cc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is WHFFTOJMOFBHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O3S.C2HF3O2/c1-15(2)14-25-22(28)17-5-7-21(27-10-8-24-9-11-27)20(12-17)26-31(29,30)18-6-4-16(3)19(23)13-18;3-2(4,5)1(6)7/h4-7,12-13,15,24,26H,8-11,14H2,1-3H3,(H,25,28);(H,6,7).
What are the key properties of 3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 579.04 g/mol, XLogP of 3.88, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146059482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).