[4-(difluoromethoxy)phenyl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone

C19H19F2N3O7S — CID 27785714

IUPAC[4-(difluoromethoxy)phenyl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(OC(F)F)cc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19F2N3O7S/c1-30-17-7-6-15(12-16(17)24(26)27)32(28,29)23-10-8-22(9-11-23)18(25)13-2-4-14(5-3-13)31-19(20)21/h2-7,12,19H,8-11H2,1H3
InChIKeySNIYGXXTEZMTMD-UHFFFAOYSA-N
MW471.44 g/mol
LogP2.35
Rot. Bonds7

About [4-(difluoromethoxy)phenyl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone

[4-(difluoromethoxy)phenyl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 27785714) has the molecular formula C19H19F2N3O7S and a molecular weight of 471.44 g/mol. Its IUPAC name is [4-(difluoromethoxy)phenyl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(difluoromethoxy)phenyl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID27785714
Molecular FormulaC19H19F2N3O7S
Molecular Weight471.44 g/mol
Exact Mass471.09
IUPAC Name[4-(difluoromethoxy)phenyl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(OC(F)F)cc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19F2N3O7S/c1-30-17-7-6-15(12-16(17)24(26)27)32(28,29)23-10-8-22(9-11-23)18(25)13-2-4-14(5-3-13)31-19(20)21/h2-7,12,19H,8-11H2,1H3
InChIKeySNIYGXXTEZMTMD-UHFFFAOYSA-N
XLogP2.35
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 52.35
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

(3,5-dichlorophenyl)-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 27785808
(4-methoxy-3-nitrophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 25479814
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 38124245
(4-methoxy-3-nitrophenyl)-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone
CID 39227185
1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one
CID 9220144
(4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26203926
1-[4-(3-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 165373031
[1-(4-chlorobenzoyl)piperidin-3-yl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 4852873
(3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 1151492
3-(3,4-dimethylphenoxy)-1-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55565989
[4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
CID 112823147
[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-[4-(difluoromethoxy)phenyl]methanone
CID 27757610

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)phenyl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [4-(difluoromethoxy)phenyl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone (CID 27785714) is [4-(difluoromethoxy)phenyl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-(difluoromethoxy)phenyl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [4-(difluoromethoxy)phenyl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone is COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(OC(F)F)cc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(difluoromethoxy)phenyl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is SNIYGXXTEZMTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O7S/c1-30-17-7-6-15(12-16(17)24(26)27)32(28,29)23-10-8-22(9-11-23)18(25)13-2-4-14(5-3-13)31-19(20)21/h2-7,12,19H,8-11H2,1H3.
What are the key properties of [4-(difluoromethoxy)phenyl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
[4-(difluoromethoxy)phenyl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 471.44 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)phenyl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 27785714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).