[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone

C19H18FN3O7S — CID 55365594

IUPAC[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
SMILESO=C(c1cc2c(cc1[N+](=O)[O-])OCCO2)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C19H18FN3O7S/c20-14-3-1-2-4-18(14)31(27,28)22-7-5-21(6-8-22)19(24)13-11-16-17(30-10-9-29-16)12-15(13)23(25)26/h1-4,11-12H,5-10H2
InChIKeyDCXNUYFIVLGYQT-UHFFFAOYSA-N
MW451.43 g/mol
LogP1.65
Rot. Bonds4

About [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone

[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone (PubChem CID 55365594) has the molecular formula C19H18FN3O7S and a molecular weight of 451.43 g/mol. Its IUPAC name is [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone.

Molecular Properties

Compound Name[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
PubChem CID55365594
Molecular FormulaC19H18FN3O7S
Molecular Weight451.43 g/mol
Exact Mass451.08
IUPAC Name[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
SMILESO=C(c1cc2c(cc1[N+](=O)[O-])OCCO2)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C19H18FN3O7S/c20-14-3-1-2-4-18(14)31(27,28)22-7-5-21(6-8-22)19(24)13-11-16-17(30-10-9-29-16)12-15(13)23(25)26/h1-4,11-12H,5-10H2
InChIKeyDCXNUYFIVLGYQT-UHFFFAOYSA-N
XLogP1.65
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-chloro-4,5-difluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 42993433
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 55371397
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 8925286
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
CID 26261350
2-methyl-1-[4-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperazin-1-yl]propan-1-one
CID 18159931
(2,5-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924609
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone
CID 4850277
(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 18104706
(3-bromo-5-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 112826312
(2-chloro-3-pyridinyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496520
1-(4-fluoro-2-nitrophenyl)-4-(2-fluorophenyl)sulfonylpiperazine
CID 9111606
(5-methylfuran-2-yl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 2551564

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone?
The IUPAC name of [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone (CID 55365594) is [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone.
What is the SMILES notation for [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone?
The canonical SMILES for [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone is O=C(c1cc2c(cc1[N+](=O)[O-])OCCO2)N1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone?
The InChIKey is DCXNUYFIVLGYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O7S/c20-14-3-1-2-4-18(14)31(27,28)22-7-5-21(6-8-22)19(24)13-11-16-17(30-10-9-29-16)12-15(13)23(25)26/h1-4,11-12H,5-10H2.
What are the key properties of [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone?
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone has a molecular weight of 451.43 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone is sourced from PubChem (CID 55365594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).