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

C23H19Cl2N3O5S — CID 4105634

IUPAC[4-(2-chlorophenyl)piperazin-1-yl]-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone
SMILESO=C(c1ccc(S(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C23H19Cl2N3O5S/c24-17-5-1-3-7-19(17)26-11-13-27(14-12-26)23(29)16-9-10-22(20(15-16)28(30)31)34(32,33)21-8-4-2-6-18(21)25/h1-10,15H,11-14H2
InChIKeyCWYMZUQKSZSCBQ-UHFFFAOYSA-N
MW520.39 g/mol
LogP4.70
Rot. Bonds5

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

[4-(2-chlorophenyl)piperazin-1-yl]-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone (PubChem CID 4105634) has the molecular formula C23H19Cl2N3O5S and a molecular weight of 520.39 g/mol. Its IUPAC name is [4-(2-chlorophenyl)piperazin-1-yl]-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone.

Molecular Properties

Compound Name[4-(2-chlorophenyl)piperazin-1-yl]-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone
PubChem CID4105634
Molecular FormulaC23H19Cl2N3O5S
Molecular Weight520.39 g/mol
Exact Mass519.04
IUPAC Name[4-(2-chlorophenyl)piperazin-1-yl]-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone
SMILESO=C(c1ccc(S(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C23H19Cl2N3O5S/c24-17-5-1-3-7-19(17)26-11-13-27(14-12-26)23(29)16-9-10-22(20(15-16)28(30)31)34(32,33)21-8-4-2-6-18(21)25/h1-10,15H,11-14H2
InChIKeyCWYMZUQKSZSCBQ-UHFFFAOYSA-N
XLogP4.70
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.39
LogP ≤ 54.70
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)sulfonyl-3-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone
CID 4068054
[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 4105625
[4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 9082788
[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-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1346504
(4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 9151572
[4-(benzenesulfonyl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 25161986
[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 4000572
(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

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)piperazin-1-yl]-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone?
The IUPAC name of [4-(2-chlorophenyl)piperazin-1-yl]-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone (CID 4105634) is [4-(2-chlorophenyl)piperazin-1-yl]-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone.
What is the SMILES notation for [4-(2-chlorophenyl)piperazin-1-yl]-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone?
The canonical SMILES for [4-(2-chlorophenyl)piperazin-1-yl]-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone is O=C(c1ccc(S(=O)(=O)c2ccccc2Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of [4-(2-chlorophenyl)piperazin-1-yl]-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone?
The InChIKey is CWYMZUQKSZSCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O5S/c24-17-5-1-3-7-19(17)26-11-13-27(14-12-26)23(29)16-9-10-22(20(15-16)28(30)31)34(32,33)21-8-4-2-6-18(21)25/h1-10,15H,11-14H2.
What are the key properties of [4-(2-chlorophenyl)piperazin-1-yl]-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone?
[4-(2-chlorophenyl)piperazin-1-yl]-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone has a molecular weight of 520.39 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)piperazin-1-yl]-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone is sourced from PubChem (CID 4105634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).