(2-morpholin-4-yl-5-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone

C24H30N4O6S — CID 24818315

IUPAC(2-morpholin-4-yl-5-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)cc1
InChIInChI=1S/C24H30N4O6S/c1-18(2)19-3-6-21(7-4-19)35(32,33)27-11-9-26(10-12-27)24(29)22-17-20(28(30)31)5-8-23(22)25-13-15-34-16-14-25/h3-8,17-18H,9-16H2,1-2H3
InChIKeyOKNOJLQVOKLYLN-UHFFFAOYSA-N
MW502.59 g/mol
LogP2.70
Rot. Bonds6

About (2-morpholin-4-yl-5-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone

(2-morpholin-4-yl-5-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 24818315) has the molecular formula C24H30N4O6S and a molecular weight of 502.59 g/mol. Its IUPAC name is (2-morpholin-4-yl-5-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-morpholin-4-yl-5-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID24818315
Molecular FormulaC24H30N4O6S
Molecular Weight502.59 g/mol
Exact Mass502.19
IUPAC Name(2-morpholin-4-yl-5-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)cc1
InChIInChI=1S/C24H30N4O6S/c1-18(2)19-3-6-21(7-4-19)35(32,33)27-11-9-26(10-12-27)24(29)22-17-20(28(30)31)5-8-23(22)25-13-15-34-16-14-25/h3-8,17-18H,9-16H2,1-2H3
InChIKeyOKNOJLQVOKLYLN-UHFFFAOYSA-N
XLogP2.70
TPSA113.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 52.70
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-morpholin-4-yl-5-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (2-morpholin-4-yl-5-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone (CID 24818315) is (2-morpholin-4-yl-5-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-morpholin-4-yl-5-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (2-morpholin-4-yl-5-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone is CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)cc1.
What is the InChIKey of (2-morpholin-4-yl-5-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is OKNOJLQVOKLYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O6S/c1-18(2)19-3-6-21(7-4-19)35(32,33)27-11-9-26(10-12-27)24(29)22-17-20(28(30)31)5-8-23(22)25-13-15-34-16-14-25/h3-8,17-18H,9-16H2,1-2H3.
What are the key properties of (2-morpholin-4-yl-5-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone?
(2-morpholin-4-yl-5-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 502.59 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-5-nitrophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 24818315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).