[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenoxyphenyl)methanone

C24H23N3O6S — CID 26868415

IUPAC[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenoxyphenyl)methanone
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)c2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C24H23N3O6S/c1-18-10-11-20(27(29)30)17-23(18)34(31,32)26-14-12-25(13-15-26)24(28)19-6-5-9-22(16-19)33-21-7-3-2-4-8-21/h2-11,16-17H,12-15H2,1H3
InChIKeyFUDTWTCPGLUKGH-UHFFFAOYSA-N
MW481.53 g/mol
LogP3.84
Rot. Bonds6

About [4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenoxyphenyl)methanone

[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenoxyphenyl)methanone (PubChem CID 26868415) has the molecular formula C24H23N3O6S and a molecular weight of 481.53 g/mol. Its IUPAC name is [4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenoxyphenyl)methanone
PubChem CID26868415
Molecular FormulaC24H23N3O6S
Molecular Weight481.53 g/mol
Exact Mass481.13
IUPAC Name[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenoxyphenyl)methanone
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)c2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C24H23N3O6S/c1-18-10-11-20(27(29)30)17-23(18)34(31,32)26-14-12-25(13-15-26)24(28)19-6-5-9-22(16-19)33-21-7-3-2-4-8-21/h2-11,16-17H,12-15H2,1H3
InChIKeyFUDTWTCPGLUKGH-UHFFFAOYSA-N
XLogP3.84
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 53.84
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

(2-bromophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868378
2-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 7942101
2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 38118061
(2-chloro-6-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 38118385
[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 38117950
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 78780076
2-(3-chlorophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868336
[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone
CID 55684944
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 43009358
3-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9496361
[(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496351
2-ethoxy-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9496358

Frequently Asked Questions

What is the IUPAC name of [4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenoxyphenyl)methanone?
The IUPAC name of [4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenoxyphenyl)methanone (CID 26868415) is [4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenoxyphenyl)methanone.
What is the SMILES notation for [4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenoxyphenyl)methanone?
The canonical SMILES for [4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenoxyphenyl)methanone is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)c2cccc(Oc3ccccc3)c2)CC1.
What is the InChIKey of [4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenoxyphenyl)methanone?
The InChIKey is FUDTWTCPGLUKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6S/c1-18-10-11-20(27(29)30)17-23(18)34(31,32)26-14-12-25(13-15-26)24(28)19-6-5-9-22(16-19)33-21-7-3-2-4-8-21/h2-11,16-17H,12-15H2,1H3.
What are the key properties of [4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenoxyphenyl)methanone?
[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenoxyphenyl)methanone has a molecular weight of 481.53 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenoxyphenyl)methanone is sourced from PubChem (CID 26868415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).