(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide

C19H20F3N3O3S — CID 2655636

IUPAC(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)c(F)c1F)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H20F3N3O3S/c1-13(19(26)23-16-8-7-15(20)17(21)18(16)22)24-9-11-25(12-10-24)29(27,28)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,23,26)/t13-/m0/s1
InChIKeyNECRTQZFCDBZGZ-ZDUSSCGKSA-N
MW427.45 g/mol
LogP2.44
Rot. Bonds5

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

(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 2655636) has the molecular formula C19H20F3N3O3S and a molecular weight of 427.45 g/mol. Its IUPAC name is (2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID2655636
Molecular FormulaC19H20F3N3O3S
Molecular Weight427.45 g/mol
Exact Mass427.12
IUPAC Name(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(F)c(F)c1F)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H20F3N3O3S/c1-13(19(26)23-16-8-7-15(20)17(21)18(16)22)24-9-11-25(12-10-24)29(27,28)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,23,26)/t13-/m0/s1
InChIKeyNECRTQZFCDBZGZ-ZDUSSCGKSA-N
XLogP2.44
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 52.44
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

2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(5-chloro-2-fluorophenyl)propanamide
CID 134038394
(2S)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2574388
(2R)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,5-dichlorophenyl)propanamide
CID 2690459
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 16599163
2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 4849536
(2S)-N-(2-fluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 8512483
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-chlorophenyl)propanamide
CID 8512070
(2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2655742
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-naphthalen-1-ylpropanamide
CID 4824595
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 55430826
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propanamide
CID 55680040
(2S)-2-(azocan-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 2655376

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of (2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide (CID 2655636) is (2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide is C[C@@H](C(=O)Nc1ccc(F)c(F)c1F)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is NECRTQZFCDBZGZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20F3N3O3S/c1-13(19(26)23-16-8-7-15(20)17(21)18(16)22)24-9-11-25(12-10-24)29(27,28)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3,(H,23,26)/t13-/m0/s1.
What are the key properties of (2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide?
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 427.45 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 2655636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).