(NE)-N-[(9R)-9-methyl-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide

C22H30N2O5S — CID 156747324

IUPAC(NE)-N-[(9R)-9-methyl-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide
SMILESC[C@H]1Oc2ccccc2C2CCC(CC2)OCC2/C(=N/S(C)(=O)=O)CCCN2C1=O
InChIInChI=1S/C22H30N2O5S/c1-15-22(25)24-13-5-7-19(23-30(2,26)27)20(24)14-28-17-11-9-16(10-12-17)18-6-3-4-8-21(18)29-15/h3-4,6,8,15-17,20H,5,7,9-14H2,1-2H3/b23-19+/t15-,16?,17?,20?/m1/s1
InChIKeyQMSMXMRRBIKPBA-ZLWFRWLCSA-N
MW434.56 g/mol
LogP2.90
Rot. Bonds1

About (NE)-N-[(9R)-9-methyl-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide

(NE)-N-[(9R)-9-methyl-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide (PubChem CID 156747324) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is (NE)-N-[(9R)-9-methyl-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide.

Molecular Properties

Compound Name(NE)-N-[(9R)-9-methyl-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide
PubChem CID156747324
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Name(NE)-N-[(9R)-9-methyl-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide
SMILESC[C@H]1Oc2ccccc2C2CCC(CC2)OCC2/C(=N/S(C)(=O)=O)CCCN2C1=O
InChIInChI=1S/C22H30N2O5S/c1-15-22(25)24-13-5-7-19(23-30(2,26)27)20(24)14-28-17-11-9-16(10-12-17)18-6-3-4-8-21(18)29-15/h3-4,6,8,15-17,20H,5,7,9-14H2,1-2H3/b23-19+/t15-,16?,17?,20?/m1/s1
InChIKeyQMSMXMRRBIKPBA-ZLWFRWLCSA-N
XLogP2.90
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (NE)-N-[(9R)-9-methyl-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(9R)-9-methyl-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide?
The IUPAC name of (NE)-N-[(9R)-9-methyl-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide (CID 156747324) is (NE)-N-[(9R)-9-methyl-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide.
What is the SMILES notation for (NE)-N-[(9R)-9-methyl-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide?
The canonical SMILES for (NE)-N-[(9R)-9-methyl-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide is C[C@H]1Oc2ccccc2C2CCC(CC2)OCC2/C(=N/S(C)(=O)=O)CCCN2C1=O.
What is the InChIKey of (NE)-N-[(9R)-9-methyl-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide?
The InChIKey is QMSMXMRRBIKPBA-ZLWFRWLCSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-15-22(25)24-13-5-7-19(23-30(2,26)27)20(24)14-28-17-11-9-16(10-12-17)18-6-3-4-8-21(18)29-15/h3-4,6,8,15-17,20H,5,7,9-14H2,1-2H3/b23-19+/t15-,16?,17?,20?/m1/s1.
What are the key properties of (NE)-N-[(9R)-9-methyl-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide?
(NE)-N-[(9R)-9-methyl-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide has a molecular weight of 434.56 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(9R)-9-methyl-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-ylidene]methanesulfonamide is sourced from PubChem (CID 156747324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).