[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone

C21H22Cl2N4O6S — CID 2941894

IUPAC[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)N1CCOCC1
InChIInChI=1S/C21H22Cl2N4O6S/c22-18-3-2-16(14-19(18)23)34(31,32)26-7-5-24(6-8-26)20-4-1-15(27(29)30)13-17(20)21(28)25-9-11-33-12-10-25/h1-4,13-14H,5-12H2
InChIKeyDTLSPXXWUQVAFN-UHFFFAOYSA-N
MW529.40 g/mol
LogP2.88
Rot. Bonds5

About [2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone

[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone (PubChem CID 2941894) has the molecular formula C21H22Cl2N4O6S and a molecular weight of 529.40 g/mol. Its IUPAC name is [2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone
PubChem CID2941894
Molecular FormulaC21H22Cl2N4O6S
Molecular Weight529.40 g/mol
Exact Mass528.06
IUPAC Name[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)N1CCOCC1
InChIInChI=1S/C21H22Cl2N4O6S/c22-18-3-2-16(14-19(18)23)34(31,32)26-7-5-24(6-8-26)20-4-1-15(27(29)30)13-17(20)21(28)25-9-11-33-12-10-25/h1-4,13-14H,5-12H2
InChIKeyDTLSPXXWUQVAFN-UHFFFAOYSA-N
XLogP2.88
TPSA113.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.40
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-(3-Chlorophenyl)piperazin-1-yl)(2-morpholino-5-nitrophenyl)methanone
CID 26365758
(4-(4-Chlorophenyl)piperazin-1-yl)(2-morpholino-5-nitrophenyl)methanone
CID 44580261
[4-(2,5-Dichlorophenyl)sulfonylpiperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 24979206
(4-(2-Chlorophenyl)piperazin-1-yl)(2-morpholino-5-nitrophenyl)methanone
CID 44580055
(2-Morpholin-4-yl-5-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 24818315
[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 16550723
1-(4-Chlorobenzenesulfonyl)-4-(2-nitrobenzoyl)piperazine
CID 1342523
[2-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone
CID 2936795
[4-(4-Chloro-2-fluorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 59793692
3-Fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzenesulfonamide
CID 59793744
(2-Chlorophenyl)-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2894664
[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 25332031

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone (CID 2941894) is [2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone is O=C(c1cc([N+](=O)[O-])ccc1N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)N1CCOCC1.
What is the InChIKey of [2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone?
The InChIKey is DTLSPXXWUQVAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O6S/c22-18-3-2-16(14-19(18)23)34(31,32)26-7-5-24(6-8-26)20-4-1-15(27(29)30)13-17(20)21(28)25-9-11-33-12-10-25/h1-4,13-14H,5-12H2.
What are the key properties of [2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone?
[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone has a molecular weight of 529.40 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 2941894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).