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

C19H28F3N3O6S — CID 146061651

IUPACN-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOCCCN(CCS(=O)(=O)N1CCNCC1)C(=O)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O4S.C2HF3O2/c1-24-14-5-10-19(17(21)16-6-3-2-4-7-16)13-15-25(22,23)20-11-8-18-9-12-20;3-2(4,5)1(6)7/h2-4,6-7,18H,5,8-15H2,1H3;(H,6,7)
InChIKeyLSHXIFBJYCNAJV-UHFFFAOYSA-N
MW483.51 g/mol
LogP1.03
Rot. Bonds9

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

N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 146061651) has the molecular formula C19H28F3N3O6S and a molecular weight of 483.51 g/mol. Its IUPAC name is N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID146061651
Molecular FormulaC19H28F3N3O6S
Molecular Weight483.51 g/mol
Exact Mass483.17
IUPAC NameN-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCOCCCN(CCS(=O)(=O)N1CCNCC1)C(=O)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O4S.C2HF3O2/c1-24-14-5-10-19(17(21)16-6-3-2-4-7-16)13-15-25(22,23)20-11-8-18-9-12-20;3-2(4,5)1(6)7/h2-4,6-7,18H,5,8-15H2,1H3;(H,6,7)
InChIKeyLSHXIFBJYCNAJV-UHFFFAOYSA-N
XLogP1.03
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 51.03
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

2-fluoro-N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061645
4-methoxy-N-[(3-methoxyphenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 154578421
N-ethyl-3-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061588
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-(oxolan-2-ylmethyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide
CID 20971250
2-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061605
N-ethyl-N-(2-piperazin-1-ylsulfonylethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 146065726
N-cyclopentyl-4-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061526
N-[(2-chlorophenyl)methyl]-2-methoxy-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061515
N-cyclopentyl-2-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061525
3-chloro-N-(2-piperazin-1-ylsulfonylethyl)-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146061538

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid (CID 146061651) is N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid is COCCCN(CCS(=O)(=O)N1CCNCC1)C(=O)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is LSHXIFBJYCNAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4S.C2HF3O2/c1-24-14-5-10-19(17(21)16-6-3-2-4-7-16)13-15-25(22,23)20-11-8-18-9-12-20;3-2(4,5)1(6)7/h2-4,6-7,18H,5,8-15H2,1H3;(H,6,7).
What are the key properties of N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid?
N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 483.51 g/mol, XLogP of 1.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146061651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).