[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C19H18F3N5O5S — CID 41015625

IUPAC[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C([C@@H]1Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H18F3N5O5S/c20-19(21,22)12-1-6-16-15(11-12)23-17(24-33(16,31)32)18(28)26-9-7-25(8-10-26)13-2-4-14(5-3-13)27(29)30/h1-6,11,17,23-24H,7-10H2/t17-/m1/s1
InChIKeyKWMNBVNITXXKQY-QGZVFWFLSA-N
MW485.44 g/mol
LogP1.99
Rot. Bonds3

About [(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 41015625) has the molecular formula C19H18F3N5O5S and a molecular weight of 485.44 g/mol. Its IUPAC name is [(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID41015625
Molecular FormulaC19H18F3N5O5S
Molecular Weight485.44 g/mol
Exact Mass485.10
IUPAC Name[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C([C@@H]1Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H18F3N5O5S/c20-19(21,22)12-1-6-16-15(11-12)23-17(24-33(16,31)32)18(28)26-9-7-25(8-10-26)13-2-4-14(5-3-13)27(29)30/h1-6,11,17,23-24H,7-10H2/t17-/m1/s1
InChIKeyKWMNBVNITXXKQY-QGZVFWFLSA-N
XLogP1.99
TPSA124.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.44
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(4-chlorophenyl)piperazin-1-yl]-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methanone
CID 95074154
[4-(4-chlorophenyl)piperazin-1-yl]-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]methanone
CID 95074153
1-[4-[4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 95074150
[1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[(1S,5R)-3-oxa-6-azabicyclo[3.2.0]heptan-6-yl]methanone
CID 166310751
5-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 4234003
(2-cyclopentyloxy-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 69039574
1-(4-nitrophenyl)-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
CID 133352206
[4-(4-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2861887
(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2866141
(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 58993930
[2-(3-hydroxypropoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 87768619
N-[(2S)-3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-[3-(trifluoromethyl)anilino]benzamide
CID 6724603

Frequently Asked Questions

What is the IUPAC name of [(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 41015625) is [(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is O=C([C@@H]1Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is KWMNBVNITXXKQY-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H18F3N5O5S/c20-19(21,22)12-1-6-16-15(11-12)23-17(24-33(16,31)32)18(28)26-9-7-25(8-10-26)13-2-4-14(5-3-13)27(29)30/h1-6,11,17,23-24H,7-10H2/t17-/m1/s1.
What are the key properties of [(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 485.44 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 41015625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).