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

C27H30N2O5S — CID 110065363

IUPAC4-(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
SMILESO=C(CCCS(=O)(=O)c1ccccc1)N1CCCCCOc2ccccc2Oc2ncccc2C1
InChIInChI=1S/C27H30N2O5S/c30-26(16-10-20-35(31,32)23-12-3-1-4-13-23)29-18-7-2-8-19-33-24-14-5-6-15-25(24)34-27-22(21-29)11-9-17-28-27/h1,3-6,9,11-15,17H,2,7-8,10,16,18-21H2
InChIKeyRWCDBJFIPXSNDI-UHFFFAOYSA-N
MW494.61 g/mol
LogP5.02
Rot. Bonds5

About 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

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 (PubChem CID 110065363) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID110065363
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name4-(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
SMILESO=C(CCCS(=O)(=O)c1ccccc1)N1CCCCCOc2ccccc2Oc2ncccc2C1
InChIInChI=1S/C27H30N2O5S/c30-26(16-10-20-35(31,32)23-12-3-1-4-13-23)29-18-7-2-8-19-33-24-14-5-6-15-25(24)34-27-22(21-29)11-9-17-28-27/h1,3-6,9,11-15,17H,2,7-8,10,16,18-21H2
InChIKeyRWCDBJFIPXSNDI-UHFFFAOYSA-N
XLogP5.02
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

1-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 133067997
1-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-3-(oxolan-2-yl)propan-1-one
CID 110069903
1-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 133067939
5-(1H-benzimidazol-2-yl)-1-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)pentan-1-one
CID 133066097
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
2-phenyl-1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)ethanone
CID 110069064
1-(2,13,16-trioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)propan-1-one
CID 110069082
2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 110071108
2-[2-[4-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)piperidin-1-yl]-2-oxoethoxy]acetic acid
CID 110071570
N-benzyl-2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-methylacetamide
CID 110071117
N-cyclopentyl-2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)acetamide
CID 110071121
1-[4-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)piperidin-1-yl]-2-pyridin-2-yloxyethanone
CID 110071548

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCCS(=O)(=O)c1ccccc1)N1CCCCCOc2ccccc2Oc2ncccc2C1.
What is the InChIKey of 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?
The InChIKey is RWCDBJFIPXSNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c30-26(16-10-20-35(31,32)23-12-3-1-4-13-23)29-18-7-2-8-19-33-24-14-5-6-15-25(24)34-27-22(21-29)11-9-17-28-27/h1,3-6,9,11-15,17H,2,7-8,10,16,18-21H2.
What are the key properties of 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?
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 has a molecular weight of 494.61 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110065363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).