6-(4-ethoxyphenyl)sulfonyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one

C22H22N2O4S — CID 43865796

IUPAC6-(4-ethoxyphenyl)sulfonyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
SMILESCCOc1ccc(S(=O)(=O)N2CCc3c4n(c5ccccc35)C(=O)CCC42)cc1
InChIInChI=1S/C22H22N2O4S/c1-2-28-15-7-9-16(10-8-15)29(26,27)23-14-13-18-17-5-3-4-6-19(17)24-21(25)12-11-20(23)22(18)24/h3-10,20H,2,11-14H2,1H3
InChIKeyNEJHACKZAFLSAK-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.76
Rot. Bonds4

About 6-(4-ethoxyphenyl)sulfonyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one

6-(4-ethoxyphenyl)sulfonyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one (PubChem CID 43865796) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)sulfonyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)sulfonyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
PubChem CID43865796
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name6-(4-ethoxyphenyl)sulfonyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
SMILESCCOc1ccc(S(=O)(=O)N2CCc3c4n(c5ccccc35)C(=O)CCC42)cc1
InChIInChI=1S/C22H22N2O4S/c1-2-28-15-7-9-16(10-8-15)29(26,27)23-14-13-18-17-5-3-4-6-19(17)24-21(25)12-11-20(23)22(18)24/h3-10,20H,2,11-14H2,1H3
InChIKeyNEJHACKZAFLSAK-UHFFFAOYSA-N
XLogP3.76
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(4-ethoxyphenyl)sulfonyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one with MolForge

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Related Compounds

6-pentanoyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
CID 43865791
6-(2-oxopropyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
CID 3049895
(2S)-1-(4-ethoxyphenyl)sulfonyl-2-(2-fluorophenyl)pyrrolidine
CID 51856005
(2R)-1-(4-ethoxyphenyl)sulfonyl-2-methylpiperidine
CID 847002
(5S)-6-(4-methylbenzoyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
CID 51802181
6-(3-methoxybenzoyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
CID 43865769
(2R,6R)-1-(4-ethoxyphenyl)sulfonyl-2,6-dimethylpiperidine
CID 40514291
1-(4-chlorophenyl)sulfonyl-2-(4-ethoxyphenyl)pyrrolidine
CID 24511415
5-[(2S)-1-(4-ethoxyphenyl)sulfonylpiperidin-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 52515333
6-(3-methyl-1-benzofuran-2-carbonyl)-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
CID 54774699
4-(4-ethoxyphenyl)sulfonyl-1-methylpiperazin-2-one
CID 110708179
(3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 66291356

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)sulfonyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one?
The IUPAC name of 6-(4-ethoxyphenyl)sulfonyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one (CID 43865796) is 6-(4-ethoxyphenyl)sulfonyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one.
What is the SMILES notation for 6-(4-ethoxyphenyl)sulfonyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one?
The canonical SMILES for 6-(4-ethoxyphenyl)sulfonyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one is CCOc1ccc(S(=O)(=O)N2CCc3c4n(c5ccccc35)C(=O)CCC42)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)sulfonyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one?
The InChIKey is NEJHACKZAFLSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-2-28-15-7-9-16(10-8-15)29(26,27)23-14-13-18-17-5-3-4-6-19(17)24-21(25)12-11-20(23)22(18)24/h3-10,20H,2,11-14H2,1H3.
What are the key properties of 6-(4-ethoxyphenyl)sulfonyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one?
6-(4-ethoxyphenyl)sulfonyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one has a molecular weight of 410.50 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)sulfonyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one is sourced from PubChem (CID 43865796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).