[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone

C24H23N3O7S — CID 55755521

IUPAC[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3Oc3ccccc3)CC2)cc1
InChIInChI=1S/C24H23N3O7S/c1-33-19-8-10-21(11-9-19)35(31,32)26-15-13-25(14-16-26)24(28)22-17-18(27(29)30)7-12-23(22)34-20-5-3-2-4-6-20/h2-12,17H,13-16H2,1H3
InChIKeyUNOPQWWHRQKKTJ-UHFFFAOYSA-N
MW497.53 g/mol
LogP3.54
Rot. Bonds7

About [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone

[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone (PubChem CID 55755521) has the molecular formula C24H23N3O7S and a molecular weight of 497.53 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone
PubChem CID55755521
Molecular FormulaC24H23N3O7S
Molecular Weight497.53 g/mol
Exact Mass497.13
IUPAC Name[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3Oc3ccccc3)CC2)cc1
InChIInChI=1S/C24H23N3O7S/c1-33-19-8-10-21(11-9-19)35(31,32)26-15-13-25(14-16-26)24(28)22-17-18(27(29)30)7-12-23(22)34-20-5-3-2-4-6-20/h2-12,17H,13-16H2,1H3
InChIKeyUNOPQWWHRQKKTJ-UHFFFAOYSA-N
XLogP3.54
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 53.54
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

(1,1-dioxo-1,4-thiazinan-4-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone
CID 56518506
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 26868880
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(2-methoxy-5-nitrophenyl)methanone
CID 26261350
[4-(1-aminoethyl)piperidin-1-yl]-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone
CID 119520828
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 7809130
(3,4-dimethoxyphenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 1151492
4-(2-methoxy-5-nitrobenzoyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 33007439
(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 22772753
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone
CID 120815106
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1148025
1-(5-nitro-2-phenoxybenzoyl)-N-phenylpiperidine-4-carboxamide
CID 52637096
[4-(benzenesulfonyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 19132990

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone?
The IUPAC name of [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone (CID 55755521) is [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone?
The canonical SMILES for [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone is COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3Oc3ccccc3)CC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone?
The InChIKey is UNOPQWWHRQKKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O7S/c1-33-19-8-10-21(11-9-19)35(31,32)26-15-13-25(14-16-26)24(28)22-17-18(27(29)30)7-12-23(22)34-20-5-3-2-4-6-20/h2-12,17H,13-16H2,1H3.
What are the key properties of [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone?
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone has a molecular weight of 497.53 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(5-nitro-2-phenoxyphenyl)methanone is sourced from PubChem (CID 55755521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).