(4-methoxy-3-nitrophenyl)-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone

C17H18N4O6S — CID 39227185

IUPAC(4-methoxy-3-nitrophenyl)-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccnc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O6S/c1-27-16-5-4-13(11-15(16)21(23)24)17(22)19-7-9-20(10-8-19)28(25,26)14-3-2-6-18-12-14/h2-6,11-12H,7-10H2,1H3
InChIKeyLIMBVKGJKJTGJA-UHFFFAOYSA-N
MW406.42 g/mol
LogP1.15
Rot. Bonds5

About (4-methoxy-3-nitrophenyl)-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone

(4-methoxy-3-nitrophenyl)-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone (PubChem CID 39227185) has the molecular formula C17H18N4O6S and a molecular weight of 406.42 g/mol. Its IUPAC name is (4-methoxy-3-nitrophenyl)-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-methoxy-3-nitrophenyl)-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone
PubChem CID39227185
Molecular FormulaC17H18N4O6S
Molecular Weight406.42 g/mol
Exact Mass406.09
IUPAC Name(4-methoxy-3-nitrophenyl)-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccnc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O6S/c1-27-16-5-4-13(11-15(16)21(23)24)17(22)19-7-9-20(10-8-19)28(25,26)14-3-2-6-18-12-14/h2-6,11-12H,7-10H2,1H3
InChIKeyLIMBVKGJKJTGJA-UHFFFAOYSA-N
XLogP1.15
TPSA122.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 51.15
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

(4-methoxy-3-nitrophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 25479814
(3,5-dichlorophenyl)-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 27785808
(3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 1151492
[4-(difluoromethoxy)phenyl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 27785714
(4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26203926
(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825582
[4-(benzenesulfonyl)piperazin-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone
CID 9161199
(6-chloro-3-pyridinyl)-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone
CID 39227234
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 717990
3-nitro-4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]benzamide
CID 37068508
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 19327568
[1-(4-chlorobenzoyl)piperidin-3-yl]-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 4852873

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-3-nitrophenyl)-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (4-methoxy-3-nitrophenyl)-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone (CID 39227185) is (4-methoxy-3-nitrophenyl)-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-methoxy-3-nitrophenyl)-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (4-methoxy-3-nitrophenyl)-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone is COc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccnc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of (4-methoxy-3-nitrophenyl)-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone?
The InChIKey is LIMBVKGJKJTGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O6S/c1-27-16-5-4-13(11-15(16)21(23)24)17(22)19-7-9-20(10-8-19)28(25,26)14-3-2-6-18-12-14/h2-6,11-12H,7-10H2,1H3.
What are the key properties of (4-methoxy-3-nitrophenyl)-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone?
(4-methoxy-3-nitrophenyl)-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone has a molecular weight of 406.42 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-3-nitrophenyl)-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 39227185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).