[4-(difluoromethylsulfonyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone

C18H17F2N3O5S — CID 27825002

IUPAC[4-(difluoromethylsulfonyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(S(=O)(=O)C(F)F)cc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H17F2N3O5S/c19-18(20)29(27,28)14-7-5-13(6-8-14)17(24)22-11-9-21(10-12-22)15-3-1-2-4-16(15)23(25)26/h1-8,18H,9-12H2
InChIKeyOLFRZCKLGZGBAI-UHFFFAOYSA-N
MW425.41 g/mol
LogP2.55
Rot. Bonds5

About [4-(difluoromethylsulfonyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone

[4-(difluoromethylsulfonyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 27825002) has the molecular formula C18H17F2N3O5S and a molecular weight of 425.41 g/mol. Its IUPAC name is [4-(difluoromethylsulfonyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(difluoromethylsulfonyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID27825002
Molecular FormulaC18H17F2N3O5S
Molecular Weight425.41 g/mol
Exact Mass425.09
IUPAC Name[4-(difluoromethylsulfonyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(S(=O)(=O)C(F)F)cc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H17F2N3O5S/c19-18(20)29(27,28)14-7-5-13(6-8-14)17(24)22-11-9-21(10-12-22)15-3-1-2-4-16(15)23(25)26/h1-8,18H,9-12H2
InChIKeyOLFRZCKLGZGBAI-UHFFFAOYSA-N
XLogP2.55
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 27824973
[4-(aminomethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride
CID 119266930
N-(3,4-dimethylphenyl)-4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 27825919
(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825582
[3-(benzenesulfonylmethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 55770937
[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 55755643
N-[3-[4-(2-nitrophenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 27825671
(3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 34890492
(4-methylphenyl)-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methanone
CID 60505995
[4-(difluoromethylsulfonyl)phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 55601318
(2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 78973438
2-chloro-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 43346839

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethylsulfonyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(difluoromethylsulfonyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone (CID 27825002) is [4-(difluoromethylsulfonyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(difluoromethylsulfonyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(difluoromethylsulfonyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone is O=C(c1ccc(S(=O)(=O)C(F)F)cc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(difluoromethylsulfonyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is OLFRZCKLGZGBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O5S/c19-18(20)29(27,28)14-7-5-13(6-8-14)17(24)22-11-9-21(10-12-22)15-3-1-2-4-16(15)23(25)26/h1-8,18H,9-12H2.
What are the key properties of [4-(difluoromethylsulfonyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
[4-(difluoromethylsulfonyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 425.41 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethylsulfonyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 27825002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).