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

C23H28BrF3N4O5S — CID 146058882

IUPAC3-[(4-bromophenyl)sulfonylamino]-N,N-diethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)C(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(Br)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27BrN4O3S.C2HF3O2/c1-3-25(4-2)21(27)16-5-10-20(26-13-11-23-12-14-26)19(15-16)24-30(28,29)18-8-6-17(22)7-9-18;3-2(4,5)1(6)7/h5-10,15,23-24H,3-4,11-14H2,1-2H3;(H,6,7)
InChIKeyBSEMGCMVQKBHNO-UHFFFAOYSA-N
MW609.47 g/mol
LogP3.77
Rot. Bonds7

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

3-[(4-bromophenyl)sulfonylamino]-N,N-diethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146058882) has the molecular formula C23H28BrF3N4O5S and a molecular weight of 609.47 g/mol. Its IUPAC name is 3-[(4-bromophenyl)sulfonylamino]-N,N-diethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(4-bromophenyl)sulfonylamino]-N,N-diethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID146058882
Molecular FormulaC23H28BrF3N4O5S
Molecular Weight609.47 g/mol
Exact Mass608.09
IUPAC Name3-[(4-bromophenyl)sulfonylamino]-N,N-diethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)C(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(Br)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27BrN4O3S.C2HF3O2/c1-3-25(4-2)21(27)16-5-10-20(26-13-11-23-12-14-26)19(15-16)24-30(28,29)18-8-6-17(22)7-9-18;3-2(4,5)1(6)7/h5-10,15,23-24H,3-4,11-14H2,1-2H3;(H,6,7)
InChIKeyBSEMGCMVQKBHNO-UHFFFAOYSA-N
XLogP3.77
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.47
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(diethylamino)-2-oxoethyl]-3-[(4-methoxyphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146058910
N-ethyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059399
3-[(4-chlorophenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059410
N-[2-(dimethylamino)ethyl]-N-ethyl-4-piperazin-1-yl-3-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid
CID 146059051
3-(benzenesulfonamido)-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146058935
3-[(4-methylphenyl)sulfonylamino]-N,N-bis(2-methylpropyl)-4-piperazin-1-ylbenzamide
CID 46333292
3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059425
N-butyl-3-[(4-cyclohexylphenyl)sulfonylamino]-N-methyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059023
N-[5-(azepane-1-carbonyl)-2-piperazin-1-ylphenyl]-4-propylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146059195
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
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 3-[(4-bromophenyl)sulfonylamino]-N,N-diethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(4-bromophenyl)sulfonylamino]-N,N-diethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (CID 146058882) is 3-[(4-bromophenyl)sulfonylamino]-N,N-diethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(4-bromophenyl)sulfonylamino]-N,N-diethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(4-bromophenyl)sulfonylamino]-N,N-diethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is CCN(CC)C(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(Br)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(4-bromophenyl)sulfonylamino]-N,N-diethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is BSEMGCMVQKBHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4O3S.C2HF3O2/c1-3-25(4-2)21(27)16-5-10-20(26-13-11-23-12-14-26)19(15-16)24-30(28,29)18-8-6-17(22)7-9-18;3-2(4,5)1(6)7/h5-10,15,23-24H,3-4,11-14H2,1-2H3;(H,6,7).
What are the key properties of 3-[(4-bromophenyl)sulfonylamino]-N,N-diethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
3-[(4-bromophenyl)sulfonylamino]-N,N-diethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 609.47 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)sulfonylamino]-N,N-diethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146058882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).