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

C21H22Cl2N4O6S — CID 24979206

IUPAC[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C21H22Cl2N4O6S/c22-15-1-3-18(23)20(13-15)34(31,32)26-7-5-25(6-8-26)21(28)17-14-16(27(29)30)2-4-19(17)24-9-11-33-12-10-24/h1-4,13-14H,5-12H2
InChIKeyAWHIEUJBELLPEF-UHFFFAOYSA-N
MW529.40 g/mol
LogP2.88
Rot. Bonds5

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

[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone (PubChem CID 24979206) has the molecular formula C21H22Cl2N4O6S and a molecular weight of 529.40 g/mol. Its IUPAC name is [4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
PubChem CID24979206
Molecular FormulaC21H22Cl2N4O6S
Molecular Weight529.40 g/mol
Exact Mass528.06
IUPAC Name[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C21H22Cl2N4O6S/c22-15-1-3-18(23)20(13-15)34(31,32)26-7-5-25(6-8-26)21(28)17-14-16(27(29)30)2-4-19(17)24-9-11-33-12-10-24/h1-4,13-14H,5-12H2
InChIKeyAWHIEUJBELLPEF-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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Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The IUPAC name of [4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone (CID 24979206) is [4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone.
What is the SMILES notation for [4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The canonical SMILES for [4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone is O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of [4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The InChIKey is AWHIEUJBELLPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O6S/c22-15-1-3-18(23)20(13-15)34(31,32)26-7-5-25(6-8-26)21(28)17-14-16(27(29)30)2-4-19(17)24-9-11-33-12-10-24/h1-4,13-14H,5-12H2.
What are the key properties of [4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone 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 [4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone is sourced from PubChem (CID 24979206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).