[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone

C23H20ClN3O5S — CID 4068054

IUPAC[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(S(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H20ClN3O5S/c24-19-8-4-5-9-21(19)33(31,32)22-11-10-17(16-20(22)27(29)30)23(28)26-14-12-25(13-15-26)18-6-2-1-3-7-18/h1-11,16H,12-15H2
InChIKeyIPDIIHAJADHNJY-UHFFFAOYSA-N
MW485.95 g/mol
LogP4.04
Rot. Bonds5

About [4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone

[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 4068054) has the molecular formula C23H20ClN3O5S and a molecular weight of 485.95 g/mol. Its IUPAC name is [4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID4068054
Molecular FormulaC23H20ClN3O5S
Molecular Weight485.95 g/mol
Exact Mass485.08
IUPAC Name[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(S(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H20ClN3O5S/c24-19-8-4-5-9-21(19)33(31,32)22-11-10-17(16-20(22)27(29)30)23(28)26-14-12-25(13-15-26)18-6-2-1-3-7-18/h1-11,16H,12-15H2
InChIKeyIPDIIHAJADHNJY-UHFFFAOYSA-N
XLogP4.04
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.95
LogP ≤ 54.04
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

[4-(2-chlorophenyl)piperazin-1-yl]-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone
CID 4105634
[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 4105625
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
[4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 4068060
[4-[(2-chlorophenyl)methylsulfonyl]-3-nitrophenyl]-piperidin-1-ylmethanone
CID 4059145
(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3986577
(4-chloro-3-nitrophenyl)-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methanone
CID 22778253
azepan-1-yl-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]methanone
CID 4068204
[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 23876977
4-(2-chlorophenyl)sulfonyl-N-cyclohexyl-3-nitrobenzamide
CID 4105633
(3-chloro-4-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 807436
[4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 9082788

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone (CID 4068054) is [4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone is O=C(c1ccc(S(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is IPDIIHAJADHNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O5S/c24-19-8-4-5-9-21(19)33(31,32)22-11-10-17(16-20(22)27(29)30)23(28)26-14-12-25(13-15-26)18-6-2-1-3-7-18/h1-11,16H,12-15H2.
What are the key properties of [4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone?
[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 485.95 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 4068054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).