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

C25H24ClN3O5S — CID 4105625

IUPAC[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc(S(=O)(=O)c4ccccc4Cl)c([N+](=O)[O-])c3)CC2)c1C
InChIInChI=1S/C25H24ClN3O5S/c1-17-6-5-8-21(18(17)2)27-12-14-28(15-13-27)25(30)19-10-11-24(22(16-19)29(31)32)35(33,34)23-9-4-3-7-20(23)26/h3-11,16H,12-15H2,1-2H3
InChIKeyXNBAAYGEMVIYKU-UHFFFAOYSA-N
MW514.00 g/mol
LogP4.66
Rot. Bonds5

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

[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 4105625) has the molecular formula C25H24ClN3O5S and a molecular weight of 514.00 g/mol. Its IUPAC name is [4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID4105625
Molecular FormulaC25H24ClN3O5S
Molecular Weight514.00 g/mol
Exact Mass513.11
IUPAC Name[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc(S(=O)(=O)c4ccccc4Cl)c([N+](=O)[O-])c3)CC2)c1C
InChIInChI=1S/C25H24ClN3O5S/c1-17-6-5-8-21(18(17)2)27-12-14-28(15-13-27)25(30)19-10-11-24(22(16-19)29(31)32)35(33,34)23-9-4-3-7-20(23)26/h3-11,16H,12-15H2,1-2H3
InChIKeyXNBAAYGEMVIYKU-UHFFFAOYSA-N
XLogP4.66
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.00
LogP ≤ 54.66
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-chloro-3-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1346504
[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone
CID 4068054
[4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 9082788
(4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 9151572
(4-chloro-2-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1345074
[4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 4068060
N-[2-chloro-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 30395425
(3,5-dichlorophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 26881725
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)methanone
CID 18892270
(3-amino-4-methylphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28723517
[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 4000572

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (CID 4105625) is [4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)c3ccc(S(=O)(=O)c4ccccc4Cl)c([N+](=O)[O-])c3)CC2)c1C.
What is the InChIKey of [4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is XNBAAYGEMVIYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O5S/c1-17-6-5-8-21(18(17)2)27-12-14-28(15-13-27)25(30)19-10-11-24(22(16-19)29(31)32)35(33,34)23-9-4-3-7-20(23)26/h3-11,16H,12-15H2,1-2H3.
What are the key properties of [4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 514.00 g/mol, XLogP of 4.66, 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-(2,3-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4105625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).