(4-nitrophenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate

C23H27N3O7S — CID 3916428

IUPAC(4-nitrophenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1
InChIInChI=1S/C23H27N3O7S/c27-23(33-17-18-4-6-19(7-5-18)26(28)29)21-16-20(34(30,31)25-10-2-1-3-11-25)8-9-22(21)24-12-14-32-15-13-24/h4-9,16H,1-3,10-15,17H2
InChIKeyMQYLJOWJGGQSGC-UHFFFAOYSA-N
MW489.55 g/mol
LogP2.96
Rot. Bonds7

About (4-nitrophenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate

(4-nitrophenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 3916428) has the molecular formula C23H27N3O7S and a molecular weight of 489.55 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
PubChem CID3916428
Molecular FormulaC23H27N3O7S
Molecular Weight489.55 g/mol
Exact Mass489.16
IUPAC Name(4-nitrophenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1
InChIInChI=1S/C23H27N3O7S/c27-23(33-17-18-4-6-19(7-5-18)26(28)29)21-16-20(34(30,31)25-10-2-1-3-11-25)8-9-22(21)24-12-14-32-15-13-24/h4-9,16H,1-3,10-15,17H2
InChIKeyMQYLJOWJGGQSGC-UHFFFAOYSA-N
XLogP2.96
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (4-nitrophenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (4-nitrophenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate (CID 3916428) is (4-nitrophenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (4-nitrophenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate is O=C(OCc1ccc([N+](=O)[O-])cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1.
What is the InChIKey of (4-nitrophenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is MQYLJOWJGGQSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O7S/c27-23(33-17-18-4-6-19(7-5-18)26(28)29)21-16-20(34(30,31)25-10-2-1-3-11-25)8-9-22(21)24-12-14-32-15-13-24/h4-9,16H,1-3,10-15,17H2.
What are the key properties of (4-nitrophenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
(4-nitrophenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 489.55 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 3916428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).