phenyl 5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzoate

C21H24N2O5S — CID 8765391

IUPACphenyl 5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzoate
SMILESO=C(Oc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIInChI=1S/C21H24N2O5S/c24-21(28-17-6-2-1-3-7-17)19-16-18(8-9-20(19)22-10-4-5-11-22)29(25,26)23-12-14-27-15-13-23/h1-3,6-9,16H,4-5,10-15H2
InChIKeyBQLAOBITFAFFKX-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.53
Rot. Bonds5

About phenyl 5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzoate

phenyl 5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzoate (PubChem CID 8765391) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is phenyl 5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Namephenyl 5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzoate
PubChem CID8765391
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Namephenyl 5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzoate
SMILESO=C(Oc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIInChI=1S/C21H24N2O5S/c24-21(28-17-6-2-1-3-7-17)19-16-18(8-9-20(19)22-10-4-5-11-22)29(25,26)23-12-14-27-15-13-23/h1-3,6-9,16H,4-5,10-15H2
InChIKeyBQLAOBITFAFFKX-UHFFFAOYSA-N
XLogP2.53
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 24687259
cyanomethyl 5-morpholin-4-ylsulfonyl-2-piperidin-1-ylbenzoate
CID 29201099
2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 2433198
phenyl 3-morpholin-4-ylsulfonylbenzoate
CID 2679267
[2-(2,6-dichloroanilino)-2-oxoethyl] 5-morpholin-4-ylsulfonyl-2-piperidin-1-ylbenzoate
CID 4211153
3-pyridin-3-ylpropyl 5-morpholin-4-ylsulfonyl-2-piperidin-1-ylbenzoate
CID 55331545
N-cyclohexyl-5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzamide
CID 4825496
2-morpholin-4-yl-5-morpholin-4-ylsulfonyl-N-phenylmethoxybenzamide
CID 55360382
[2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-phenoxybenzoate
CID 5216601
5-morpholin-4-ylsulfonyl-N-naphthalen-1-yl-2-piperidin-1-ylbenzamide
CID 26087225
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 4317954
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 5-morpholin-4-ylsulfonyl-2-piperidin-1-ylbenzoate
CID 55325716

Frequently Asked Questions

What is the IUPAC name of phenyl 5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of phenyl 5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzoate (CID 8765391) is phenyl 5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for phenyl 5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for phenyl 5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzoate is O=C(Oc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1.
What is the InChIKey of phenyl 5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzoate?
The InChIKey is BQLAOBITFAFFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c24-21(28-17-6-2-1-3-7-17)19-16-18(8-9-20(19)22-10-4-5-11-22)29(25,26)23-12-14-27-15-13-23/h1-3,6-9,16H,4-5,10-15H2.
What are the key properties of phenyl 5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzoate?
phenyl 5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzoate has a molecular weight of 416.50 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 8765391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).