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

C22H34N2O4S — CID 156687909

IUPACN-[(9S,14S)-9-ethyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfonamide
SMILESCC[C@H]1CN2CC[C@H](NS(C)(=O)=O)C2COC2CCC(CC2)c2ccccc2O1
InChIInChI=1S/C22H34N2O4S/c1-3-17-14-24-13-12-20(23-29(2,25)26)21(24)15-27-18-10-8-16(9-11-18)19-6-4-5-7-22(19)28-17/h4-7,16-18,20-21,23H,3,8-15H2,1-2H3/t16?,17-,18?,20-,21?/m0/s1
InChIKeyLGMIOUFDXQXWLS-PEKTXGOLSA-N
MW422.59 g/mol
LogP2.89
Rot. Bonds3

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

N-[(9S,14S)-9-ethyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfonamide (PubChem CID 156687909) has the molecular formula C22H34N2O4S and a molecular weight of 422.59 g/mol. Its IUPAC name is N-[(9S,14S)-9-ethyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(9S,14S)-9-ethyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfonamide
PubChem CID156687909
Molecular FormulaC22H34N2O4S
Molecular Weight422.59 g/mol
Exact Mass422.22
IUPAC NameN-[(9S,14S)-9-ethyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfonamide
SMILESCC[C@H]1CN2CC[C@H](NS(C)(=O)=O)C2COC2CCC(CC2)c2ccccc2O1
InChIInChI=1S/C22H34N2O4S/c1-3-17-14-24-13-12-20(23-29(2,25)26)21(24)15-27-18-10-8-16(9-11-18)19-6-4-5-7-22(19)28-17/h4-7,16-18,20-21,23H,3,8-15H2,1-2H3/t16?,17-,18?,20-,21?/m0/s1
InChIKeyLGMIOUFDXQXWLS-PEKTXGOLSA-N
XLogP2.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(9S,14S)-9-ethyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfonamide with MolForge

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Related Compounds

N-[(9R,14S,15R)-9-methyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfinamide
CID 156747318
N-[(15S)-9,9-dimethyl-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide
CID 156687839
N-[(16R)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide
CID 167117621
N-[(15S)-10-oxo-18-oxa-8,11-diazatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide
CID 156687861
1-cyclobutyl-N-[(16R)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide
CID 167117590
(2R)-N-(10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl)butane-2-sulfonamide
CID 167117691
N-[(15S,16R)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]cyclopropanesulfonamide
CID 164553158
1-cyclobutyl-N-[(15S)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide
CID 164799309
N-[(16R)-3-methyl-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide
CID 167117665
N-[(15S)-4-methyl-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]methanesulfonamide
CID 164799193
1-fluoro-N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide
CID 164799240
N-[(15S,16R)-5-methyl-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2(7),3,5-trien-15-yl]methanesulfonamide
CID 167145840

Frequently Asked Questions

What is the IUPAC name of N-[(9S,14S)-9-ethyl-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-[(9S,14S)-9-ethyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfonamide (CID 156687909) is N-[(9S,14S)-9-ethyl-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-[(9S,14S)-9-ethyl-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-[(9S,14S)-9-ethyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfonamide is CC[C@H]1CN2CC[C@H](NS(C)(=O)=O)C2COC2CCC(CC2)c2ccccc2O1.
What is the InChIKey of N-[(9S,14S)-9-ethyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfonamide?
The InChIKey is LGMIOUFDXQXWLS-PEKTXGOLSA-N. The full InChI is InChI=1S/C22H34N2O4S/c1-3-17-14-24-13-12-20(23-29(2,25)26)21(24)15-27-18-10-8-16(9-11-18)19-6-4-5-7-22(19)28-17/h4-7,16-18,20-21,23H,3,8-15H2,1-2H3/t16?,17-,18?,20-,21?/m0/s1.
What are the key properties of N-[(9S,14S)-9-ethyl-8,17-dioxa-11-azatetracyclo[16.2.2.02,7.011,15]docosa-2,4,6-trien-14-yl]methanesulfonamide?
N-[(9S,14S)-9-ethyl-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 422.59 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(9S,14S)-9-ethyl-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 156687909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).