3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid

C28H37F3N4O5S — CID 146059418

IUPAC3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCCNC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H36N4O3S.C2HF3O2/c1-2-14-28-26(31)22-10-13-25(30-17-15-27-16-18-30)24(19-22)29-34(32,33)23-11-8-21(9-12-23)20-6-4-3-5-7-20;3-2(4,5)1(6)7/h8-13,19-20,27,29H,2-7,14-18H2,1H3,(H,28,31);(H,6,7)
InChIKeyHHDBHTCZAKYHQO-UHFFFAOYSA-N
MW598.69 g/mol
LogP4.72
Rot. Bonds8

About 3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid

3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146059418) has the molecular formula C28H37F3N4O5S and a molecular weight of 598.69 g/mol. Its IUPAC name is 3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID146059418
Molecular FormulaC28H37F3N4O5S
Molecular Weight598.69 g/mol
Exact Mass598.24
IUPAC Name3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCCNC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H36N4O3S.C2HF3O2/c1-2-14-28-26(31)22-10-13-25(30-17-15-27-16-18-30)24(19-22)29-34(32,33)23-11-8-21(9-12-23)20-6-4-3-5-7-20;3-2(4,5)1(6)7/h8-13,19-20,27,29H,2-7,14-18H2,1H3,(H,28,31);(H,6,7)
InChIKeyHHDBHTCZAKYHQO-UHFFFAOYSA-N
XLogP4.72
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.69
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide
CID 46333723
3-[(4-chlorophenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059410
N-butyl-3-[(4-cyclohexylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059023
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]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059433
N-butan-2-yl-3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 46333635
3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide
CID 46333732
4-piperazin-1-yl-N-propyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide;2,2,2-trifluoroacetic acid
CID 146059430
N-ethyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059399
N-cyclopentyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059449
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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid (CID 146059418) is 3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid is CCCNC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is HHDBHTCZAKYHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3S.C2HF3O2/c1-2-14-28-26(31)22-10-13-25(30-17-15-27-16-18-30)24(19-22)29-34(32,33)23-11-8-21(9-12-23)20-6-4-3-5-7-20;3-2(4,5)1(6)7/h8-13,19-20,27,29H,2-7,14-18H2,1H3,(H,28,31);(H,6,7).
What are the key properties of 3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid?
3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 598.69 g/mol, XLogP of 4.72, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146059418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).