[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C19H18F3N3O5S — CID 38117950

IUPAC[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C19H18F3N3O5S/c1-13-6-7-14(25(27)28)12-17(13)31(29,30)24-10-8-23(9-11-24)18(26)15-4-2-3-5-16(15)19(20,21)22/h2-7,12H,8-11H2,1H3
InChIKeyCZQVTWOJMVBOHX-UHFFFAOYSA-N
MW457.43 g/mol
LogP3.07
Rot. Bonds4

About [4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 38117950) has the molecular formula C19H18F3N3O5S and a molecular weight of 457.43 g/mol. Its IUPAC name is [4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID38117950
Molecular FormulaC19H18F3N3O5S
Molecular Weight457.43 g/mol
Exact Mass457.09
IUPAC Name[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C19H18F3N3O5S/c1-13-6-7-14(25(27)28)12-17(13)31(29,30)24-10-8-23(9-11-24)18(26)15-4-2-3-5-16(15)19(20,21)22/h2-7,12H,8-11H2,1H3
InChIKeyCZQVTWOJMVBOHX-UHFFFAOYSA-N
XLogP3.07
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-bromophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868378
[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 26203550
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 4807363
(5-bromo-2-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868360
2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 38118061
1-(2-methyl-5-nitrophenyl)sulfonyl-N'-[2-(trifluoromethyl)phenyl]piperidine-4-carbohydrazide
CID 55343306
(2-chloro-6-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 38118385
2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26203624
[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 26868415
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 78780076
3-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9496361
[(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496351

Frequently Asked Questions

What is the IUPAC name of [4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 38117950) is [4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of [4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is CZQVTWOJMVBOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O5S/c1-13-6-7-14(25(27)28)12-17(13)31(29,30)24-10-8-23(9-11-24)18(26)15-4-2-3-5-16(15)19(20,21)22/h2-7,12H,8-11H2,1H3.
What are the key properties of [4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 457.43 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 38117950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).