[4-(4-methylsulfonylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone

C22H26N4O6S — CID 44580303

IUPAC[4-(4-methylsulfonylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)cc1
InChIInChI=1S/C22H26N4O6S/c1-33(30,31)19-5-2-17(3-6-19)23-8-10-25(11-9-23)22(27)20-16-18(26(28)29)4-7-21(20)24-12-14-32-15-13-24/h2-7,16H,8-15H2,1H3
InChIKeyTWFVKEOACOYDTM-UHFFFAOYSA-N
MW474.54 g/mol
LogP1.80
Rot. Bonds5

About [4-(4-methylsulfonylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone

[4-(4-methylsulfonylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone (PubChem CID 44580303) has the molecular formula C22H26N4O6S and a molecular weight of 474.54 g/mol. Its IUPAC name is [4-(4-methylsulfonylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(4-methylsulfonylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
PubChem CID44580303
Molecular FormulaC22H26N4O6S
Molecular Weight474.54 g/mol
Exact Mass474.16
IUPAC Name[4-(4-methylsulfonylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)cc1
InChIInChI=1S/C22H26N4O6S/c1-33(30,31)19-5-2-17(3-6-19)23-8-10-25(11-9-23)22(27)20-16-18(26(28)29)4-7-21(20)24-12-14-32-15-13-24/h2-7,16H,8-15H2,1H3
InChIKeyTWFVKEOACOYDTM-UHFFFAOYSA-N
XLogP1.80
TPSA113.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(4-methylsulfonylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The IUPAC name of [4-(4-methylsulfonylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone (CID 44580303) is [4-(4-methylsulfonylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone.
What is the SMILES notation for [4-(4-methylsulfonylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The canonical SMILES for [4-(4-methylsulfonylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone is CS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)cc1.
What is the InChIKey of [4-(4-methylsulfonylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The InChIKey is TWFVKEOACOYDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6S/c1-33(30,31)19-5-2-17(3-6-19)23-8-10-25(11-9-23)22(27)20-16-18(26(28)29)4-7-21(20)24-12-14-32-15-13-24/h2-7,16H,8-15H2,1H3.
What are the key properties of [4-(4-methylsulfonylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
[4-(4-methylsulfonylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone has a molecular weight of 474.54 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylsulfonylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone is sourced from PubChem (CID 44580303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).