N-benzyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

C27H29F3N4O6S — CID 146062610

IUPACN-benzyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(S(=O)(=O)Nc2ccc(N3CCNCC3)c(C(=O)NCc3ccccc3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N4O4S.C2HF3O2/c1-33-21-8-5-9-22(17-21)34(31,32)28-20-10-11-24(29-14-12-26-13-15-29)23(16-20)25(30)27-18-19-6-3-2-4-7-19;3-2(4,5)1(6)7/h2-11,16-17,26,28H,12-15,18H2,1H3,(H,27,30);(H,6,7)
InChIKeyJHJAMKMAGWJSLN-UHFFFAOYSA-N
MW594.61 g/mol
LogP3.47
Rot. Bonds8

About N-benzyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

N-benzyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146062610) has the molecular formula C27H29F3N4O6S and a molecular weight of 594.61 g/mol. Its IUPAC name is N-benzyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-benzyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID146062610
Molecular FormulaC27H29F3N4O6S
Molecular Weight594.61 g/mol
Exact Mass594.18
IUPAC NameN-benzyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(S(=O)(=O)Nc2ccc(N3CCNCC3)c(C(=O)NCc3ccccc3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N4O4S.C2HF3O2/c1-33-21-8-5-9-22(17-21)34(31,32)28-20-10-11-24(29-14-12-26-13-15-29)23(16-20)25(30)27-18-19-6-3-2-4-7-19;3-2(4,5)1(6)7/h2-11,16-17,26,28H,12-15,18H2,1H3,(H,27,30);(H,6,7)
InChIKeyJHJAMKMAGWJSLN-UHFFFAOYSA-N
XLogP3.47
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.61
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-(benzenesulfonamido)-N-benzyl-2-piperazin-1-ylbenzamide
CID 50822911
N-benzyl-2-piperazin-1-yl-5-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid
CID 146062492
N-butyl-N-ethyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146071543
5-[(4-bromophenyl)sulfonylamino]-N-(2-methoxyethyl)-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146062449
5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146062562
N-benzyl-5-[(3-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1054769
5-[(2,5-dimethoxyphenyl)sulfonylamino]-N,N-dimethyl-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146062483
5-[(4-acetamidophenyl)sulfonylamino]-N-benzyl-2-pyrrolidin-1-ylbenzamide
CID 1054868
N-benzyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059306
N-butan-2-yl-5-[(4-ethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146062526
N-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059297
4-[4-(benzenesulfonamido)-2-[(4-fluorophenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42679047

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-benzyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (CID 146062610) is N-benzyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-benzyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-benzyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is COc1cccc(S(=O)(=O)Nc2ccc(N3CCNCC3)c(C(=O)NCc3ccccc3)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-benzyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is JHJAMKMAGWJSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S.C2HF3O2/c1-33-21-8-5-9-22(17-21)34(31,32)28-20-10-11-24(29-14-12-26-13-15-29)23(16-20)25(30)27-18-19-6-3-2-4-7-19;3-2(4,5)1(6)7/h2-11,16-17,26,28H,12-15,18H2,1H3,(H,27,30);(H,6,7).
What are the key properties of N-benzyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
N-benzyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 594.61 g/mol, XLogP of 3.47, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(3-methoxyphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146062610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).