N-(13-methyl-11-oxo-7,18-dioxa-12-azatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl)methanesulfonamide

C23H34N2O5S — CID 167080926

IUPACN-(13-methyl-11-oxo-7,18-dioxa-12-azatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl)methanesulfonamide
SMILESCC1CC(NS(C)(=O)=O)C2COC3CCC(CC3)c3cccc(c3)OCCCC(=O)N12
InChIInChI=1S/C23H34N2O5S/c1-16-13-21(24-31(2,27)28)22-15-30-19-10-8-17(9-11-19)18-5-3-6-20(14-18)29-12-4-7-23(26)25(16)22/h3,5-6,14,16-17,19,21-22,24H,4,7-13,15H2,1-2H3
InChIKeyZFGQEGOPOIJPRH-UHFFFAOYSA-N
MW450.60 g/mol
LogP2.81
Rot. Bonds2

About N-(13-methyl-11-oxo-7,18-dioxa-12-azatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl)methanesulfonamide

N-(13-methyl-11-oxo-7,18-dioxa-12-azatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl)methanesulfonamide (PubChem CID 167080926) has the molecular formula C23H34N2O5S and a molecular weight of 450.60 g/mol. Its IUPAC name is N-(13-methyl-11-oxo-7,18-dioxa-12-azatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(13-methyl-11-oxo-7,18-dioxa-12-azatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl)methanesulfonamide
PubChem CID167080926
Molecular FormulaC23H34N2O5S
Molecular Weight450.60 g/mol
Exact Mass450.22
IUPAC NameN-(13-methyl-11-oxo-7,18-dioxa-12-azatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl)methanesulfonamide
SMILESCC1CC(NS(C)(=O)=O)C2COC3CCC(CC3)c3cccc(c3)OCCCC(=O)N12
InChIInChI=1S/C23H34N2O5S/c1-16-13-21(24-31(2,27)28)22-15-30-19-10-8-17(9-11-19)18-5-3-6-20(14-18)29-12-4-7-23(26)25(16)22/h3,5-6,14,16-17,19,21-22,24H,4,7-13,15H2,1-2H3
InChIKeyZFGQEGOPOIJPRH-UHFFFAOYSA-N
XLogP2.81
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S,8R,9S)-14-oxo-6,18-dioxa-13-azatetracyclo[17.3.1.12,5.08,13]tetracosa-1(23),19,21-trien-9-yl]methanesulfonamide
CID 170655711
N-[(14R,16S,17R)-5-methoxy-14-methyl-12-oxo-7,11,19-trioxa-13,25-diazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide
CID 165112086
N-[(14R,16S)-4-(hydroxymethyl)-14-methyl-12-oxo-7,11,19-trioxa-13,25-diazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide
CID 170655740
N-[(14R,16S)-5-fluoro-4-(hydroxymethyl)-14-methyl-12-oxo-7,11,19-trioxa-13,25-diazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl]methanesulfonamide
CID 170655751
N-(4-methoxy-14-methyl-12-oxo-11,19-dioxa-7,13,25-triazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl)methanesulfonamide
CID 167081034
(14R,16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-7,11,19-trioxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-12-one
CID 170655661
N-[(13R,15S,16R)-13-methyl-11-oxo-5-(trifluoromethoxy)-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfonamide
CID 165112082
16-(dimethylsulfamoylamino)-12-oxo-19-oxa-7,13-diazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-triene
CID 167081052
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,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
(16S,17R)-16-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-14-methyl-19-oxa-13-azatetracyclo[18.2.2.12,6.013,17]pentacosa-2,4,6(25)-trien-7-yn-12-one
CID 167081002
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

Frequently Asked Questions

What is the IUPAC name of N-(13-methyl-11-oxo-7,18-dioxa-12-azatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl)methanesulfonamide?
The IUPAC name of N-(13-methyl-11-oxo-7,18-dioxa-12-azatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl)methanesulfonamide (CID 167080926) is N-(13-methyl-11-oxo-7,18-dioxa-12-azatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl)methanesulfonamide.
What is the SMILES notation for N-(13-methyl-11-oxo-7,18-dioxa-12-azatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl)methanesulfonamide?
The canonical SMILES for N-(13-methyl-11-oxo-7,18-dioxa-12-azatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl)methanesulfonamide is CC1CC(NS(C)(=O)=O)C2COC3CCC(CC3)c3cccc(c3)OCCCC(=O)N12.
What is the InChIKey of N-(13-methyl-11-oxo-7,18-dioxa-12-azatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl)methanesulfonamide?
The InChIKey is ZFGQEGOPOIJPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O5S/c1-16-13-21(24-31(2,27)28)22-15-30-19-10-8-17(9-11-19)18-5-3-6-20(14-18)29-12-4-7-23(26)25(16)22/h3,5-6,14,16-17,19,21-22,24H,4,7-13,15H2,1-2H3.
What are the key properties of N-(13-methyl-11-oxo-7,18-dioxa-12-azatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl)methanesulfonamide?
N-(13-methyl-11-oxo-7,18-dioxa-12-azatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl)methanesulfonamide has a molecular weight of 450.60 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(13-methyl-11-oxo-7,18-dioxa-12-azatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl)methanesulfonamide is sourced from PubChem (CID 167080926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).