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

C26H35F3N4O5S — CID 146059425

IUPAC3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCCNC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(CC(C)C)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H34N4O3S.C2HF3O2/c1-4-11-26-24(29)20-7-10-23(28-14-12-25-13-15-28)22(17-20)27-32(30,31)21-8-5-19(6-9-21)16-18(2)3;3-2(4,5)1(6)7/h5-10,17-18,25,27H,4,11-16H2,1-3H3,(H,26,29);(H,6,7)
InChIKeyUMQXYNLHVDTNRD-UHFFFAOYSA-N
MW572.65 g/mol
LogP3.87
Rot. Bonds9

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

3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146059425) has the molecular formula C26H35F3N4O5S and a molecular weight of 572.65 g/mol. Its IUPAC name is 3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID146059425
Molecular FormulaC26H35F3N4O5S
Molecular Weight572.65 g/mol
Exact Mass572.23
IUPAC Name3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCCNC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(CC(C)C)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H34N4O3S.C2HF3O2/c1-4-11-26-24(29)20-7-10-23(28-14-12-25-13-15-28)22(17-20)27-32(30,31)21-8-5-19(6-9-21)16-18(2)3;3-2(4,5)1(6)7/h5-10,17-18,25,27H,4,11-16H2,1-3H3,(H,26,29);(H,6,7)
InChIKeyUMQXYNLHVDTNRD-UHFFFAOYSA-N
XLogP3.87
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.65
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-chlorophenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059410
3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide
CID 46333732
3-[(3-chloro-4-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059433
N-ethyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059399
3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059418
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
N-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059297
3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059408
3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide
CID 46333723
N-benzyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059306
N-[5-(azepane-1-carbonyl)-2-piperazin-1-ylphenyl]-4-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146059195

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid (CID 146059425) is 3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid is CCCNC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(CC(C)C)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is UMQXYNLHVDTNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3S.C2HF3O2/c1-4-11-26-24(29)20-7-10-23(28-14-12-25-13-15-28)22(17-20)27-32(30,31)21-8-5-19(6-9-21)16-18(2)3;3-2(4,5)1(6)7/h5-10,17-18,25,27H,4,11-16H2,1-3H3,(H,26,29);(H,6,7).
What are the key properties of 3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid?
3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 572.65 g/mol, XLogP of 3.87, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146059425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).