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

C23H29F3N4O5S — CID 146059399

IUPACN-ethyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(CC)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28N4O3S.C2HF3O2/c1-3-16-5-8-18(9-6-16)29(27,28)24-19-15-17(21(26)23-4-2)7-10-20(19)25-13-11-22-12-14-25;3-2(4,5)1(6)7/h5-10,15,22,24H,3-4,11-14H2,1-2H3,(H,23,26);(H,6,7)
InChIKeyHBBBGYKOJQZMTR-UHFFFAOYSA-N
MW530.57 g/mol
LogP2.84
Rot. Bonds7

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

N-ethyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146059399) has the molecular formula C23H29F3N4O5S and a molecular weight of 530.57 g/mol. Its IUPAC name is N-ethyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-ethyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID146059399
Molecular FormulaC23H29F3N4O5S
Molecular Weight530.57 g/mol
Exact Mass530.18
IUPAC NameN-ethyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCNC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(CC)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28N4O3S.C2HF3O2/c1-3-16-5-8-18(9-6-16)29(27,28)24-19-15-17(21(26)23-4-2)7-10-20(19)25-13-11-22-12-14-25;3-2(4,5)1(6)7/h5-10,15,22,24H,3-4,11-14H2,1-2H3,(H,23,26);(H,6,7)
InChIKeyHBBBGYKOJQZMTR-UHFFFAOYSA-N
XLogP2.84
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.57
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059408
3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-yl-N-(pyridin-3-ylmethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146059279
3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide
CID 46333732
3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059425
3-[(4-chlorophenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059410
N-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059297
3-[(2,4-dimethylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059395
N-ethyl-4-piperazin-1-yl-3-[(4-propan-2-ylphenyl)sulfonylamino]benzamide
CID 46333701
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
3-[(3-chloro-4-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059433
N-cyclopentyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 46333755

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-ethyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (CID 146059399) is N-ethyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-ethyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-ethyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is CCNC(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(CC)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-ethyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is HBBBGYKOJQZMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S.C2HF3O2/c1-3-16-5-8-18(9-6-16)29(27,28)24-19-15-17(21(26)23-4-2)7-10-20(19)25-13-11-22-12-14-25;3-2(4,5)1(6)7/h5-10,15,22,24H,3-4,11-14H2,1-2H3,(H,23,26);(H,6,7).
What are the key properties of N-ethyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
N-ethyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 530.57 g/mol, XLogP of 2.84, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146059399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).