(4-morpholin-4-ylsulfonylphenyl) 1-(4-nitrophenyl)cyclobutane-1-carboxylate

C21H22N2O7S — CID 140979425

IUPAC(4-morpholin-4-ylsulfonylphenyl) 1-(4-nitrophenyl)cyclobutane-1-carboxylate
SMILESO=C(Oc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1(c2ccc([N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C21H22N2O7S/c24-20(21(10-1-11-21)16-2-4-17(5-3-16)23(25)26)30-18-6-8-19(9-7-18)31(27,28)22-12-14-29-15-13-22/h2-9H,1,10-15H2
InChIKeyRGDPMRDIIYVLEI-UHFFFAOYSA-N
MW446.48 g/mol
LogP2.64
Rot. Bonds6

About (4-morpholin-4-ylsulfonylphenyl) 1-(4-nitrophenyl)cyclobutane-1-carboxylate

(4-morpholin-4-ylsulfonylphenyl) 1-(4-nitrophenyl)cyclobutane-1-carboxylate (PubChem CID 140979425) has the molecular formula C21H22N2O7S and a molecular weight of 446.48 g/mol. Its IUPAC name is (4-morpholin-4-ylsulfonylphenyl) 1-(4-nitrophenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Name(4-morpholin-4-ylsulfonylphenyl) 1-(4-nitrophenyl)cyclobutane-1-carboxylate
PubChem CID140979425
Molecular FormulaC21H22N2O7S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC Name(4-morpholin-4-ylsulfonylphenyl) 1-(4-nitrophenyl)cyclobutane-1-carboxylate
SMILESO=C(Oc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1(c2ccc([N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C21H22N2O7S/c24-20(21(10-1-11-21)16-2-4-17(5-3-16)23(25)26)30-18-6-8-19(9-7-18)31(27,28)22-12-14-29-15-13-22/h2-9H,1,10-15H2
InChIKeyRGDPMRDIIYVLEI-UHFFFAOYSA-N
XLogP2.64
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(4-morpholin-4-ylsulfonylphenyl)-1-(4-nitrophenyl)cyclobutane-1-carboxylic acid
CID 19599596
4-morpholin-4-ylsulfonyl-N-(4-nitrophenyl)benzamide
CID 4282639
(4-nitrophenyl) 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 1107107
(4-nitrophenyl) morpholine-4-carboxylate
CID 735624
(4-nitrophenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 1379134
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-(4-nitrophenoxy)acetamide
CID 3892658
(4-nitrophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 8764577
(4-nitrophenyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 7900975
4-[2-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]morpholine
CID 46268045
(E)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 1108163
N-(4-morpholin-4-ylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 1108162
2-methyl-5-morpholin-4-ylsulfonyl-N-(4-nitrophenyl)benzamide
CID 9395287

Frequently Asked Questions

What is the IUPAC name of (4-morpholin-4-ylsulfonylphenyl) 1-(4-nitrophenyl)cyclobutane-1-carboxylate?
The IUPAC name of (4-morpholin-4-ylsulfonylphenyl) 1-(4-nitrophenyl)cyclobutane-1-carboxylate (CID 140979425) is (4-morpholin-4-ylsulfonylphenyl) 1-(4-nitrophenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for (4-morpholin-4-ylsulfonylphenyl) 1-(4-nitrophenyl)cyclobutane-1-carboxylate?
The canonical SMILES for (4-morpholin-4-ylsulfonylphenyl) 1-(4-nitrophenyl)cyclobutane-1-carboxylate is O=C(Oc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1(c2ccc([N+](=O)[O-])cc2)CCC1.
What is the InChIKey of (4-morpholin-4-ylsulfonylphenyl) 1-(4-nitrophenyl)cyclobutane-1-carboxylate?
The InChIKey is RGDPMRDIIYVLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7S/c24-20(21(10-1-11-21)16-2-4-17(5-3-16)23(25)26)30-18-6-8-19(9-7-18)31(27,28)22-12-14-29-15-13-22/h2-9H,1,10-15H2.
What are the key properties of (4-morpholin-4-ylsulfonylphenyl) 1-(4-nitrophenyl)cyclobutane-1-carboxylate?
(4-morpholin-4-ylsulfonylphenyl) 1-(4-nitrophenyl)cyclobutane-1-carboxylate has a molecular weight of 446.48 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-morpholin-4-ylsulfonylphenyl) 1-(4-nitrophenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 140979425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).