N-cyclopentyl-2-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid

C21H30F3N3O5S — CID 146061525

IUPACN-cyclopentyl-2-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1C(=O)N(CCS(=O)(=O)N1CCNCC1)C1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O3S.C2HF3O2/c1-16-6-2-5-9-18(16)19(23)22(17-7-3-4-8-17)14-15-26(24,25)21-12-10-20-11-13-21;3-2(4,5)1(6)7/h2,5-6,9,17,20H,3-4,7-8,10-15H2,1H3;(H,6,7)
InChIKeyNRKLSVVUOKAIEP-UHFFFAOYSA-N
MW493.55 g/mol
LogP2.25
Rot. Bonds6

About N-cyclopentyl-2-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid

N-cyclopentyl-2-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 146061525) has the molecular formula C21H30F3N3O5S and a molecular weight of 493.55 g/mol. Its IUPAC name is N-cyclopentyl-2-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclopentyl-2-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID146061525
Molecular FormulaC21H30F3N3O5S
Molecular Weight493.55 g/mol
Exact Mass493.19
IUPAC NameN-cyclopentyl-2-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1C(=O)N(CCS(=O)(=O)N1CCNCC1)C1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O3S.C2HF3O2/c1-16-6-2-5-9-18(16)19(23)22(17-7-3-4-8-17)14-15-26(24,25)21-12-10-20-11-13-21;3-2(4,5)1(6)7/h2,5-6,9,17,20H,3-4,7-8,10-15H2,1H3;(H,6,7)
InChIKeyNRKLSVVUOKAIEP-UHFFFAOYSA-N
XLogP2.25
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-4-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061526
N-cyclohexyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide
CID 50820941
2-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061683
N-cyclopropyl-4-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide
CID 50819158
2-fluoro-N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061645
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
N-ethyl-4-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146061729
N-[(2-chlorophenyl)methyl]-2-methoxy-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061515
N-ethyl-N-(2-piperazin-1-ylsulfonylethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 146065726
N-(2-bromoethyl)-N-cyclopentyl-2-methylbenzamide
CID 80658813

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclopentyl-2-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid (CID 146061525) is N-cyclopentyl-2-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclopentyl-2-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclopentyl-2-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid is Cc1ccccc1C(=O)N(CCS(=O)(=O)N1CCNCC1)C1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclopentyl-2-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is NRKLSVVUOKAIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S.C2HF3O2/c1-16-6-2-5-9-18(16)19(23)22(17-7-3-4-8-17)14-15-26(24,25)21-12-10-20-11-13-21;3-2(4,5)1(6)7/h2,5-6,9,17,20H,3-4,7-8,10-15H2,1H3;(H,6,7).
What are the key properties of N-cyclopentyl-2-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid?
N-cyclopentyl-2-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 493.55 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146061525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).