N-benzyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

C28H31F3N4O6S — CID 146059306

IUPACN-benzyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCOc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccccc3)ccc2N2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H30N4O4S.C2HF3O2/c1-2-34-22-9-11-23(12-10-22)35(32,33)29-24-18-21(8-13-25(24)30-16-14-27-15-17-30)26(31)28-19-20-6-4-3-5-7-20;3-2(4,5)1(6)7/h3-13,18,27,29H,2,14-17,19H2,1H3,(H,28,31);(H,6,7)
InChIKeyQKSKICYLCHGOBV-UHFFFAOYSA-N
MW608.64 g/mol
LogP3.86
Rot. Bonds9

About N-benzyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

N-benzyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146059306) has the molecular formula C28H31F3N4O6S and a molecular weight of 608.64 g/mol. Its IUPAC name is N-benzyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-benzyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID146059306
Molecular FormulaC28H31F3N4O6S
Molecular Weight608.64 g/mol
Exact Mass608.19
IUPAC NameN-benzyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCOc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccccc3)ccc2N2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H30N4O4S.C2HF3O2/c1-2-34-22-9-11-23(12-10-22)35(32,33)29-24-18-21(8-13-25(24)30-16-14-27-15-17-30)26(31)28-19-20-6-4-3-5-7-20;3-2(4,5)1(6)7/h3-13,18,27,29H,2,14-17,19H2,1H3,(H,28,31);(H,6,7)
InChIKeyQKSKICYLCHGOBV-UHFFFAOYSA-N
XLogP3.86
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.64
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059297
N-cyclopentyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059449
3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-yl-N-(pyridin-3-ylmethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146059279
N-ethyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059399
N-[(3-fluorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059528
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
N-[(3-fluorophenyl)methyl]-3-[(4-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 46333828
3-[(4-ethoxyphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4-piperazin-1-ylbenzamide
CID 46333530
3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059418
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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-benzyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (CID 146059306) is N-benzyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-benzyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-benzyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is CCOc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccccc3)ccc2N2CCNCC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-benzyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is QKSKICYLCHGOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S.C2HF3O2/c1-2-34-22-9-11-23(12-10-22)35(32,33)29-24-18-21(8-13-25(24)30-16-14-27-15-17-30)26(31)28-19-20-6-4-3-5-7-20;3-2(4,5)1(6)7/h3-13,18,27,29H,2,14-17,19H2,1H3,(H,28,31);(H,6,7).
What are the key properties of N-benzyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
N-benzyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 608.64 g/mol, XLogP of 3.86, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146059306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).