2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-morpholin-4-ylsulfonylbenzoate

C31H28N2O7S — CID 6990306

IUPAC2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C31H28N2O7S/c34-29-27-25-21-5-1-2-6-22(21)26(24-8-4-3-7-23(24)25)28(27)30(35)33(29)15-18-40-31(36)19-9-11-20(12-10-19)41(37,38)32-13-16-39-17-14-32/h1-12,25-28H,13-18H2/t25?,26?,27-,28-/m1/s1
InChIKeyJEEPFWMGABRWAU-XQOSCOKLSA-N
MW572.64 g/mol
LogP2.76
Rot. Bonds6

About 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-morpholin-4-ylsulfonylbenzoate

2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-morpholin-4-ylsulfonylbenzoate (PubChem CID 6990306) has the molecular formula C31H28N2O7S and a molecular weight of 572.64 g/mol. Its IUPAC name is 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-morpholin-4-ylsulfonylbenzoate
PubChem CID6990306
Molecular FormulaC31H28N2O7S
Molecular Weight572.64 g/mol
Exact Mass572.16
IUPAC Name2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-morpholin-4-ylsulfonylbenzoate
SMILESO=C(OCCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C31H28N2O7S/c34-29-27-25-21-5-1-2-6-22(21)26(24-8-4-3-7-23(24)25)28(27)30(35)33(29)15-18-40-31(36)19-9-11-20(12-10-19)41(37,38)32-13-16-39-17-14-32/h1-12,25-28H,13-18H2/t25?,26?,27-,28-/m1/s1
InChIKeyJEEPFWMGABRWAU-XQOSCOKLSA-N
XLogP2.76
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.64
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-morpholin-4-ylsulfonylbenzoate with MolForge

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Related Compounds

2-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 6991619
[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] benzoate
CID 7868503
[2-(4-fluorophenyl)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 2352525
[2-oxo-2-(2-phenylethylamino)ethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 55314397
[2-(4-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] pyridine-4-carboxylate
CID 7783940
[2-(2-methylpropylamino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 4843377
2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-chlorobenzoate
CID 15943858
2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-fluorobenzoate
CID 16645445
[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methyl 4-morpholin-4-ylsulfonylbenzoate
CID 27370210
[2-(9H-fluoren-3-yl)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 16527565
2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 2-phenylacetate
CID 1001987
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 8705256

Frequently Asked Questions

What is the IUPAC name of 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-morpholin-4-ylsulfonylbenzoate (CID 6990306) is 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-morpholin-4-ylsulfonylbenzoate is O=C(OCCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-morpholin-4-ylsulfonylbenzoate?
The InChIKey is JEEPFWMGABRWAU-XQOSCOKLSA-N. The full InChI is InChI=1S/C31H28N2O7S/c34-29-27-25-21-5-1-2-6-22(21)26(24-8-4-3-7-23(24)25)28(27)30(35)33(29)15-18-40-31(36)19-9-11-20(12-10-19)41(37,38)32-13-16-39-17-14-32/h1-12,25-28H,13-18H2/t25?,26?,27-,28-/m1/s1.
What are the key properties of 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-morpholin-4-ylsulfonylbenzoate?
2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-morpholin-4-ylsulfonylbenzoate has a molecular weight of 572.64 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 6990306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).