N-[(9R,15R)-9-ethyl-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfonamide

C22H32N2O5S — CID 163660274

IUPACN-[(9R,15R)-9-ethyl-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfonamide
SMILESCC[C@H]1Oc2ccccc2C2CCC(CC2)OC[C@H]2C(NS(C)(=O)=O)CCN2C1=O
InChIInChI=1S/C22H32N2O5S/c1-3-20-22(25)24-13-12-18(23-30(2,26)27)19(24)14-28-16-10-8-15(9-11-16)17-6-4-5-7-21(17)29-20/h4-7,15-16,18-20,23H,3,8-14H2,1-2H3/t15?,16?,18?,19-,20+/m0/s1
InChIKeyITUJRDKYIUZMCE-KXEJGESISA-N
MW436.57 g/mol
LogP2.42
Rot. Bonds3

About N-[(9R,15R)-9-ethyl-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfonamide

N-[(9R,15R)-9-ethyl-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfonamide (PubChem CID 163660274) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is N-[(9R,15R)-9-ethyl-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(9R,15R)-9-ethyl-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfonamide
PubChem CID163660274
Molecular FormulaC22H32N2O5S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC NameN-[(9R,15R)-9-ethyl-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfonamide
SMILESCC[C@H]1Oc2ccccc2C2CCC(CC2)OC[C@H]2C(NS(C)(=O)=O)CCN2C1=O
InChIInChI=1S/C22H32N2O5S/c1-3-20-22(25)24-13-12-18(23-30(2,26)27)19(24)14-28-16-10-8-15(9-11-16)17-6-4-5-7-21(17)29-20/h4-7,15-16,18-20,23H,3,8-14H2,1-2H3/t15?,16?,18?,19-,20+/m0/s1
InChIKeyITUJRDKYIUZMCE-KXEJGESISA-N
XLogP2.42
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(9R,15R)-9-ethyl-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfonamide?
The IUPAC name of N-[(9R,15R)-9-ethyl-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfonamide (CID 163660274) is N-[(9R,15R)-9-ethyl-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfonamide.
What is the SMILES notation for N-[(9R,15R)-9-ethyl-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfonamide?
The canonical SMILES for N-[(9R,15R)-9-ethyl-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfonamide is CC[C@H]1Oc2ccccc2C2CCC(CC2)OC[C@H]2C(NS(C)(=O)=O)CCN2C1=O.
What is the InChIKey of N-[(9R,15R)-9-ethyl-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfonamide?
The InChIKey is ITUJRDKYIUZMCE-KXEJGESISA-N. The full InChI is InChI=1S/C22H32N2O5S/c1-3-20-22(25)24-13-12-18(23-30(2,26)27)19(24)14-28-16-10-8-15(9-11-16)17-6-4-5-7-21(17)29-20/h4-7,15-16,18-20,23H,3,8-14H2,1-2H3/t15?,16?,18?,19-,20+/m0/s1.
What are the key properties of N-[(9R,15R)-9-ethyl-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfonamide?
N-[(9R,15R)-9-ethyl-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfonamide has a molecular weight of 436.57 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(9R,15R)-9-ethyl-10-oxo-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfonamide is sourced from PubChem (CID 163660274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).