(3,5-dichlorophenyl)-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone

C18H17Cl2N3O6S — CID 27785808

IUPAC(3,5-dichlorophenyl)-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17Cl2N3O6S/c1-29-17-3-2-15(11-16(17)23(25)26)30(27,28)22-6-4-21(5-7-22)18(24)12-8-13(19)10-14(20)9-12/h2-3,8-11H,4-7H2,1H3
InChIKeyICEBKXZLXLBBKF-UHFFFAOYSA-N
MW474.32 g/mol
LogP3.06
Rot. Bonds5

About (3,5-dichlorophenyl)-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone

(3,5-dichlorophenyl)-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 27785808) has the molecular formula C18H17Cl2N3O6S and a molecular weight of 474.32 g/mol. Its IUPAC name is (3,5-dichlorophenyl)-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dichlorophenyl)-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID27785808
Molecular FormulaC18H17Cl2N3O6S
Molecular Weight474.32 g/mol
Exact Mass473.02
IUPAC Name(3,5-dichlorophenyl)-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17Cl2N3O6S/c1-29-17-3-2-15(11-16(17)23(25)26)30(27,28)22-6-4-21(5-7-22)18(24)12-8-13(19)10-14(20)9-12/h2-3,8-11H,4-7H2,1H3
InChIKeyICEBKXZLXLBBKF-UHFFFAOYSA-N
XLogP3.06
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.32
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3,5-dichlorophenyl)-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone (CID 27785808) is (3,5-dichlorophenyl)-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3,5-dichlorophenyl)-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3,5-dichlorophenyl)-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone is COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of (3,5-dichlorophenyl)-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is ICEBKXZLXLBBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O6S/c1-29-17-3-2-15(11-16(17)23(25)26)30(27,28)22-6-4-21(5-7-22)18(24)12-8-13(19)10-14(20)9-12/h2-3,8-11H,4-7H2,1H3.
What are the key properties of (3,5-dichlorophenyl)-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
(3,5-dichlorophenyl)-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 474.32 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 27785808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).