2-(4-morpholin-4-ylsulfonylphenyl)-1-(4-nitrophenyl)cyclobutane-1-carboxylic acid

C21H22N2O7S — CID 19599596

IUPAC2-(4-morpholin-4-ylsulfonylphenyl)-1-(4-nitrophenyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc([N+](=O)[O-])cc2)CCC1c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H22N2O7S/c24-20(25)21(16-3-5-17(6-4-16)23(26)27)10-9-19(21)15-1-7-18(8-2-15)31(28,29)22-11-13-30-14-12-22/h1-8,19H,9-14H2,(H,24,25)
InChIKeyUQOZWZLFYYTKDN-UHFFFAOYSA-N
MW446.48 g/mol
LogP2.52
Rot. Bonds6

About 2-(4-morpholin-4-ylsulfonylphenyl)-1-(4-nitrophenyl)cyclobutane-1-carboxylic acid

2-(4-morpholin-4-ylsulfonylphenyl)-1-(4-nitrophenyl)cyclobutane-1-carboxylic acid (PubChem CID 19599596) has the molecular formula C21H22N2O7S and a molecular weight of 446.48 g/mol. Its IUPAC name is 2-(4-morpholin-4-ylsulfonylphenyl)-1-(4-nitrophenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-morpholin-4-ylsulfonylphenyl)-1-(4-nitrophenyl)cyclobutane-1-carboxylic acid
PubChem CID19599596
Molecular FormulaC21H22N2O7S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC Name2-(4-morpholin-4-ylsulfonylphenyl)-1-(4-nitrophenyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc([N+](=O)[O-])cc2)CCC1c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H22N2O7S/c24-20(25)21(16-3-5-17(6-4-16)23(26)27)10-9-19(21)15-1-7-18(8-2-15)31(28,29)22-11-13-30-14-12-22/h1-8,19H,9-14H2,(H,24,25)
InChIKeyUQOZWZLFYYTKDN-UHFFFAOYSA-N
XLogP2.52
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(4-morpholin-4-ylsulfonylphenyl)-1-(4-nitrophenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 2-(4-morpholin-4-ylsulfonylphenyl)-1-(4-nitrophenyl)cyclobutane-1-carboxylic acid (CID 19599596) is 2-(4-morpholin-4-ylsulfonylphenyl)-1-(4-nitrophenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-(4-morpholin-4-ylsulfonylphenyl)-1-(4-nitrophenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-(4-morpholin-4-ylsulfonylphenyl)-1-(4-nitrophenyl)cyclobutane-1-carboxylic acid is O=C(O)C1(c2ccc([N+](=O)[O-])cc2)CCC1c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 2-(4-morpholin-4-ylsulfonylphenyl)-1-(4-nitrophenyl)cyclobutane-1-carboxylic acid?
The InChIKey is UQOZWZLFYYTKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7S/c24-20(25)21(16-3-5-17(6-4-16)23(26)27)10-9-19(21)15-1-7-18(8-2-15)31(28,29)22-11-13-30-14-12-22/h1-8,19H,9-14H2,(H,24,25).
What are the key properties of 2-(4-morpholin-4-ylsulfonylphenyl)-1-(4-nitrophenyl)cyclobutane-1-carboxylic acid?
2-(4-morpholin-4-ylsulfonylphenyl)-1-(4-nitrophenyl)cyclobutane-1-carboxylic acid has a molecular weight of 446.48 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-morpholin-4-ylsulfonylphenyl)-1-(4-nitrophenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 19599596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).