2-fluoro-N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid

C19H27F4N3O6S — CID 146061645

IUPAC2-fluoro-N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOCCCN(CCS(=O)(=O)N1CCNCC1)C(=O)c1ccccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26FN3O4S.C2HF3O2/c1-25-13-4-9-20(17(22)15-5-2-3-6-16(15)18)12-14-26(23,24)21-10-7-19-8-11-21;3-2(4,5)1(6)7/h2-3,5-6,19H,4,7-14H2,1H3;(H,6,7)
InChIKeyNBANBLRQSNASMV-UHFFFAOYSA-N
MW501.50 g/mol
LogP1.17
Rot. Bonds9

About 2-fluoro-N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid

2-fluoro-N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 146061645) has the molecular formula C19H27F4N3O6S and a molecular weight of 501.50 g/mol. Its IUPAC name is 2-fluoro-N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-fluoro-N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID146061645
Molecular FormulaC19H27F4N3O6S
Molecular Weight501.50 g/mol
Exact Mass501.16
IUPAC Name2-fluoro-N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOCCCN(CCS(=O)(=O)N1CCNCC1)C(=O)c1ccccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26FN3O4S.C2HF3O2/c1-25-13-4-9-20(17(22)15-5-2-3-6-16(15)18)12-14-26(23,24)21-10-7-19-8-11-21;3-2(4,5)1(6)7/h2-3,5-6,19H,4,7-14H2,1H3;(H,6,7)
InChIKeyNBANBLRQSNASMV-UHFFFAOYSA-N
XLogP1.17
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.50
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061651
2-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061605
2-methoxy-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061557
2-fluoro-N-[(2-methoxyphenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide
CID 50819060
N-[(2-chlorophenyl)methyl]-2-methoxy-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061515
2-fluoro-N-(2-methoxyethyl)-N-(3-methoxypropyl)benzamide
CID 54915998
N-cyclopentyl-2-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061525
2-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061683
4-methoxy-N-[(3-methoxyphenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 154578421
N-ethyl-N-(2-piperazin-1-ylsulfonylethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 146065726
N-ethyl-3-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061588
N-(3-aminopropyl)-2-fluoro-N-(2-methoxyethyl)benzamide
CID 55173242

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-fluoro-N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid (CID 146061645) is 2-fluoro-N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-fluoro-N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-fluoro-N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid is COCCCN(CCS(=O)(=O)N1CCNCC1)C(=O)c1ccccc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-fluoro-N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is NBANBLRQSNASMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O4S.C2HF3O2/c1-25-13-4-9-20(17(22)15-5-2-3-6-16(15)18)12-14-26(23,24)21-10-7-19-8-11-21;3-2(4,5)1(6)7/h2-3,5-6,19H,4,7-14H2,1H3;(H,6,7).
What are the key properties of 2-fluoro-N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid?
2-fluoro-N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 501.50 g/mol, XLogP of 1.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146061645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).