(2-chlorophenyl)-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]methanone

C21H23ClN4O6S — CID 2894664

IUPAC(2-chlorophenyl)-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1
InChIInChI=1S/C21H23ClN4O6S/c22-18-4-2-1-3-17(18)21(27)24-9-7-23(8-10-24)19-6-5-16(26(28)29)15-20(19)33(30,31)25-11-13-32-14-12-25/h1-6,15H,7-14H2
InChIKeyVTGJMYBVFPNDGT-UHFFFAOYSA-N
MW494.96 g/mol
LogP2.23
Rot. Bonds5

About (2-chlorophenyl)-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]methanone

(2-chlorophenyl)-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 2894664) has the molecular formula C21H23ClN4O6S and a molecular weight of 494.96 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID2894664
Molecular FormulaC21H23ClN4O6S
Molecular Weight494.96 g/mol
Exact Mass494.10
IUPAC Name(2-chlorophenyl)-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1
InChIInChI=1S/C21H23ClN4O6S/c22-18-4-2-1-3-17(18)21(27)24-9-7-23(8-10-24)19-6-5-16(26(28)29)15-20(19)33(30,31)25-11-13-32-14-12-25/h1-6,15H,7-14H2
InChIKeyVTGJMYBVFPNDGT-UHFFFAOYSA-N
XLogP2.23
TPSA113.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.96
LogP ≤ 52.23
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 (2-chlorophenyl)-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]methanone (CID 2894664) is (2-chlorophenyl)-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]methanone is O=C(c1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1.
What is the InChIKey of (2-chlorophenyl)-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is VTGJMYBVFPNDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O6S/c22-18-4-2-1-3-17(18)21(27)24-9-7-23(8-10-24)19-6-5-16(26(28)29)15-20(19)33(30,31)25-11-13-32-14-12-25/h1-6,15H,7-14H2.
What are the key properties of (2-chlorophenyl)-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]methanone?
(2-chlorophenyl)-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 494.96 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2894664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).