3-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

C25H33F3N4O7S — CID 146059466

IUPAC3-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2cc(C(=O)NCC(C)C)ccc2N2CCNCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32N4O5S.C2HF3O2/c1-16(2)15-25-23(28)17-5-7-20(27-11-9-24-10-12-27)19(13-17)26-33(29,30)22-14-18(31-3)6-8-21(22)32-4;3-2(4,5)1(6)7/h5-8,13-14,16,24,26H,9-12,15H2,1-4H3,(H,25,28);(H,6,7)
InChIKeyRLDSSLYGQIFYMF-UHFFFAOYSA-N
MW590.62 g/mol
LogP2.93
Rot. Bonds9

About 3-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

3-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146059466) has the molecular formula C25H33F3N4O7S and a molecular weight of 590.62 g/mol. Its IUPAC name is 3-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID146059466
Molecular FormulaC25H33F3N4O7S
Molecular Weight590.62 g/mol
Exact Mass590.20
IUPAC Name3-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2cc(C(=O)NCC(C)C)ccc2N2CCNCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32N4O5S.C2HF3O2/c1-16(2)15-25-23(28)17-5-7-20(27-11-9-24-10-12-27)19(13-17)26-33(29,30)22-14-18(31-3)6-8-21(22)32-4;3-2(4,5)1(6)7/h5-8,13-14,16,24,26H,9-12,15H2,1-4H3,(H,25,28);(H,6,7)
InChIKeyRLDSSLYGQIFYMF-UHFFFAOYSA-N
XLogP2.93
TPSA146.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.62
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-butan-2-yl-3-[(2,5-dimethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059332
N-(2-methylpropyl)-4-piperazin-1-yl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid
CID 146059478
3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059482
3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide
CID 46333780
3-[(2-fluorophenyl)sulfonylamino]-N-(2-methoxyethyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059374
5-[(2,5-dimethoxyphenyl)sulfonylamino]-N,N-dimethyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146062483
4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid
CID 146059430
3-[(2-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059259
3-[(2,4-dimethylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059395
3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059425
N-ethyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059399
N-benzyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059306

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (CID 146059466) is 3-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is COc1ccc(OC)c(S(=O)(=O)Nc2cc(C(=O)NCC(C)C)ccc2N2CCNCC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is RLDSSLYGQIFYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5S.C2HF3O2/c1-16(2)15-25-23(28)17-5-7-20(27-11-9-24-10-12-27)19(13-17)26-33(29,30)22-14-18(31-3)6-8-21(22)32-4;3-2(4,5)1(6)7/h5-8,13-14,16,24,26H,9-12,15H2,1-4H3,(H,25,28);(H,6,7).
What are the key properties of 3-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
3-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 590.62 g/mol, XLogP of 2.93, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(2-methylpropyl)-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146059466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).