3-chloro-N-(2-piperazin-1-ylsulfonylethyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid

C18H25ClF3N3O5S — CID 146061538

IUPAC3-chloro-N-(2-piperazin-1-ylsulfonylethyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N(CCS(=O)(=O)N1CCNCC1)C(=O)c1cccc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24ClN3O3S.C2HF3O2/c1-13(2)20(16(21)14-4-3-5-15(17)12-14)10-11-24(22,23)19-8-6-18-7-9-19;3-2(4,5)1(6)7/h3-5,12-13,18H,6-11H2,1-2H3;(H,6,7)
InChIKeyNTSPNTLUDWXGLP-UHFFFAOYSA-N
MW487.93 g/mol
LogP2.06
Rot. Bonds6

About 3-chloro-N-(2-piperazin-1-ylsulfonylethyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid

3-chloro-N-(2-piperazin-1-ylsulfonylethyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146061538) has the molecular formula C18H25ClF3N3O5S and a molecular weight of 487.93 g/mol. Its IUPAC name is 3-chloro-N-(2-piperazin-1-ylsulfonylethyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-chloro-N-(2-piperazin-1-ylsulfonylethyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID146061538
Molecular FormulaC18H25ClF3N3O5S
Molecular Weight487.93 g/mol
Exact Mass487.12
IUPAC Name3-chloro-N-(2-piperazin-1-ylsulfonylethyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N(CCS(=O)(=O)N1CCNCC1)C(=O)c1cccc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24ClN3O3S.C2HF3O2/c1-13(2)20(16(21)14-4-3-5-15(17)12-14)10-11-24(22,23)19-8-6-18-7-9-19;3-2(4,5)1(6)7/h3-5,12-13,18H,6-11H2,1-2H3;(H,6,7)
InChIKeyNTSPNTLUDWXGLP-UHFFFAOYSA-N
XLogP2.06
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.93
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-(2-piperazin-1-ylsulfonylethyl)-N-propan-2-ylbenzamide
CID 50819223
N-ethyl-3-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061588
3-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146057245
N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061651
4-methoxy-N-[(3-methoxyphenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 154578421
N-cyclopentyl-4-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061526
N-ethyl-N-(2-piperazin-1-ylsulfonylethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 146065726
4-chloro-N-[(2S)-2-phenylpropyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide
CID 94090789
2-methoxy-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061557
N-(2-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide
CID 50820985
N-(2-phenylpropyl)-N-(2-piperazin-1-ylsulfonylethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 146074146
N-cyclopentyl-2-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061525

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-piperazin-1-ylsulfonylethyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-chloro-N-(2-piperazin-1-ylsulfonylethyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid (CID 146061538) is 3-chloro-N-(2-piperazin-1-ylsulfonylethyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-chloro-N-(2-piperazin-1-ylsulfonylethyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-chloro-N-(2-piperazin-1-ylsulfonylethyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid is CC(C)N(CCS(=O)(=O)N1CCNCC1)C(=O)c1cccc(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-chloro-N-(2-piperazin-1-ylsulfonylethyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is NTSPNTLUDWXGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O3S.C2HF3O2/c1-13(2)20(16(21)14-4-3-5-15(17)12-14)10-11-24(22,23)19-8-6-18-7-9-19;3-2(4,5)1(6)7/h3-5,12-13,18H,6-11H2,1-2H3;(H,6,7).
What are the key properties of 3-chloro-N-(2-piperazin-1-ylsulfonylethyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
3-chloro-N-(2-piperazin-1-ylsulfonylethyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 487.93 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-piperazin-1-ylsulfonylethyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146061538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).