[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone

C22H26N4O6S — CID 2936795

IUPAC[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C(=O)N3CCOCC3)CC2)cc1
InChIInChI=1S/C22H26N4O6S/c1-17-2-5-19(6-3-17)33(30,31)25-10-8-23(9-11-25)21-7-4-18(26(28)29)16-20(21)22(27)24-12-14-32-15-13-24/h2-7,16H,8-15H2,1H3
InChIKeyMDVCQPCGXVVEAD-UHFFFAOYSA-N
MW474.54 g/mol
LogP1.89
Rot. Bonds5

About [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone

[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone (PubChem CID 2936795) has the molecular formula C22H26N4O6S and a molecular weight of 474.54 g/mol. Its IUPAC name is [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone
PubChem CID2936795
Molecular FormulaC22H26N4O6S
Molecular Weight474.54 g/mol
Exact Mass474.16
IUPAC Name[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C(=O)N3CCOCC3)CC2)cc1
InChIInChI=1S/C22H26N4O6S/c1-17-2-5-19(6-3-17)33(30,31)25-10-8-23(9-11-25)21-7-4-18(26(28)29)16-20(21)22(27)24-12-14-32-15-13-24/h2-7,16H,8-15H2,1H3
InChIKeyMDVCQPCGXVVEAD-UHFFFAOYSA-N
XLogP1.89
TPSA113.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 51.89
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'}

Analyze [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 2941894
CID 2941894
CID 2920052
CID 2920052
CID 3245349
CID 3245349
CID 11396919
CID 11396919
CID 29297108
CID 29297108
CID 44580262
CID 44580262
CID 44580302
CID 44580302
CID 44580303
CID 44580303
CID 44580305
CID 44580305
CID 44580340
CID 44580340
CID 44580341
CID 44580341
CID 141753612
CID 141753612

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone (CID 2936795) is [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone is Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C(=O)N3CCOCC3)CC2)cc1.
What is the InChIKey of [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone?
The InChIKey is MDVCQPCGXVVEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6S/c1-17-2-5-19(6-3-17)33(30,31)25-10-8-23(9-11-25)21-7-4-18(26(28)29)16-20(21)22(27)24-12-14-32-15-13-24/h2-7,16H,8-15H2,1H3.
What are the key properties of [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone?
[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone has a molecular weight of 474.54 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-nitrophenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 2936795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).