2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide

C19H27F3N4O3S — CID 16599163

IUPAC2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCC(C(=O)Nc1ccc(F)c(F)c1F)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C19H27F3N4O3S/c1-14(19(27)23-16-7-6-15(20)17(21)18(16)22)24-10-12-26(13-11-24)30(28,29)25-8-4-2-3-5-9-25/h6-7,14H,2-5,8-13H2,1H3,(H,23,27)
InChIKeyUMCQOUSFDMYXGZ-UHFFFAOYSA-N
MW448.51 g/mol
LogP2.17
Rot. Bonds5

About 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide

2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 16599163) has the molecular formula C19H27F3N4O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID16599163
Molecular FormulaC19H27F3N4O3S
Molecular Weight448.51 g/mol
Exact Mass448.18
IUPAC Name2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESCC(C(=O)Nc1ccc(F)c(F)c1F)N1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C19H27F3N4O3S/c1-14(19(27)23-16-7-6-15(20)17(21)18(16)22)24-10-12-26(13-11-24)30(28,29)25-8-4-2-3-5-9-25/h6-7,14H,2-5,8-13H2,1H3,(H,23,27)
InChIKeyUMCQOUSFDMYXGZ-UHFFFAOYSA-N
XLogP2.17
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(azocan-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2655376
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2655636
2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 4849536
(2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2655742
(2S)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2574388
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 16599145
(2S)-2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 8023118
2-(4-methylpiperidin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 18078449
(2S)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 8774110
2-(4-methoxypiperidin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 56810586
(2S)-2-(azepan-1-yl)-N-(4-chloro-2-fluorophenyl)propanamide
CID 9249888
(2S)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 9130375

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide (CID 16599163) is 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide is CC(C(=O)Nc1ccc(F)c(F)c1F)N1CCN(S(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is UMCQOUSFDMYXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O3S/c1-14(19(27)23-16-7-6-15(20)17(21)18(16)22)24-10-12-26(13-11-24)30(28,29)25-8-4-2-3-5-9-25/h6-7,14H,2-5,8-13H2,1H3,(H,23,27).
What are the key properties of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 448.51 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 16599163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).