9-(4-methylsulfonylpiperazin-1-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaene

C23H30N4O4S — CID 110067308

IUPAC9-(4-methylsulfonylpiperazin-1-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaene
SMILESCS(=O)(=O)N1CCN(/C2=N\CCCCCCOc3ccccc3Oc3ncccc32)CC1
InChIInChI=1S/C23H30N4O4S/c1-32(28,29)27-16-14-26(15-17-27)22-19-9-8-13-25-23(19)31-21-11-5-4-10-20(21)30-18-7-3-2-6-12-24-22/h4-5,8-11,13H,2-3,6-7,12,14-18H2,1H3/b24-22-
InChIKeyCSVRYEFRELPGAZ-GYHWCHFESA-N
MW458.58 g/mol
LogP3.15
Rot. Bonds1

About 9-(4-methylsulfonylpiperazin-1-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaene

9-(4-methylsulfonylpiperazin-1-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaene (PubChem CID 110067308) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is 9-(4-methylsulfonylpiperazin-1-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaene.

Molecular Properties

Compound Name9-(4-methylsulfonylpiperazin-1-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaene
PubChem CID110067308
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Name9-(4-methylsulfonylpiperazin-1-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaene
SMILESCS(=O)(=O)N1CCN(/C2=N\CCCCCCOc3ccccc3Oc3ncccc32)CC1
InChIInChI=1S/C23H30N4O4S/c1-32(28,29)27-16-14-26(15-17-27)22-19-9-8-13-25-23(19)31-21-11-5-4-10-20(21)30-18-7-3-2-6-12-24-22/h4-5,8-11,13H,2-3,6-7,12,14-18H2,1H3/b24-22-
InChIKeyCSVRYEFRELPGAZ-GYHWCHFESA-N
XLogP3.15
TPSA84.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9-(4-methylsulfonylpiperazin-1-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaene with MolForge

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Related Compounds

N-(2-methylpropyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine
CID 110067292
N-(4-methyl-1,3-thiazol-2-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine
CID 110067287
N-(pyridin-3-ylmethyl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaen-9-amine
CID 110067303
N-[2-(4-fluorophenyl)ethyl]-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,9,17,19-heptaen-9-amine
CID 110067964
1-methylsulfonyl-4-pyridin-2-yl-1,4-diazepane
CID 47147001
2-(4-methylsulfonylpiperazin-1-yl)-5-pyridin-2-yl-1,3,4-thiadiazole
CID 133467685
1-(3-methyl-2-pyridinyl)-4-methylsulfonyl-1,4-diazepane
CID 51346045
10-methyl-13-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
CID 110075599
2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl-(5-methylpyrazin-2-yl)methanone
CID 110071930
4-(benzenesulfonyl)-1-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)butan-1-one
CID 110065363
1-methylsulfonyl-4-pyrimidin-2-yl-1,4-diazepane
CID 30397162
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine
CID 110363942

Frequently Asked Questions

What is the IUPAC name of 9-(4-methylsulfonylpiperazin-1-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaene?
The IUPAC name of 9-(4-methylsulfonylpiperazin-1-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaene (CID 110067308) is 9-(4-methylsulfonylpiperazin-1-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaene.
What is the SMILES notation for 9-(4-methylsulfonylpiperazin-1-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaene?
The canonical SMILES for 9-(4-methylsulfonylpiperazin-1-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaene is CS(=O)(=O)N1CCN(/C2=N\CCCCCCOc3ccccc3Oc3ncccc32)CC1.
What is the InChIKey of 9-(4-methylsulfonylpiperazin-1-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaene?
The InChIKey is CSVRYEFRELPGAZ-GYHWCHFESA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-32(28,29)27-16-14-26(15-17-27)22-19-9-8-13-25-23(19)31-21-11-5-4-10-20(21)30-18-7-3-2-6-12-24-22/h4-5,8-11,13H,2-3,6-7,12,14-18H2,1H3/b24-22-.
What are the key properties of 9-(4-methylsulfonylpiperazin-1-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaene?
9-(4-methylsulfonylpiperazin-1-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaene has a molecular weight of 458.58 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methylsulfonylpiperazin-1-yl)-2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,9,18,20-heptaene is sourced from PubChem (CID 110067308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).