5-(benzenesulfonyl)-2-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyridine

C31H19NO3S — CID 122581031

IUPAC5-(benzenesulfonyl)-2-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyridine
SMILESO=S(=O)(c1ccccc1)c1ccc(-c2cc3ccccc3c3c2oc2ccc4ccccc4c23)nc1
InChIInChI=1S/C31H19NO3S/c33-36(34,22-10-2-1-3-11-22)23-15-16-27(32-19-23)26-18-21-9-5-7-13-25(21)30-29-24-12-6-4-8-20(24)14-17-28(29)35-31(26)30/h1-19H
InChIKeyYOHOLAZSAYWJTA-UHFFFAOYSA-N
MW485.56 g/mol
LogP7.79
Rot. Bonds3

About 5-(benzenesulfonyl)-2-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyridine

5-(benzenesulfonyl)-2-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyridine (PubChem CID 122581031) has the molecular formula C31H19NO3S and a molecular weight of 485.56 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-2-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyridine.

Molecular Properties

Compound Name5-(benzenesulfonyl)-2-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyridine
PubChem CID122581031
Molecular FormulaC31H19NO3S
Molecular Weight485.56 g/mol
Exact Mass485.11
IUPAC Name5-(benzenesulfonyl)-2-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyridine
SMILESO=S(=O)(c1ccccc1)c1ccc(-c2cc3ccccc3c3c2oc2ccc4ccccc4c23)nc1
InChIInChI=1S/C31H19NO3S/c33-36(34,22-10-2-1-3-11-22)23-15-16-27(32-19-23)26-18-21-9-5-7-13-25(21)30-29-24-12-6-4-8-20(24)14-17-28(29)35-31(26)30/h1-19H
InChIKeyYOHOLAZSAYWJTA-UHFFFAOYSA-N
XLogP7.79
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(benzenesulfonyl)-2-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine
CID 126550918
3-(benzenesulfonyl)-5-[10-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)anthracen-9-yl]pyridine;10-(9,10-dinaphthalen-2-ylanthracen-2-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;10-(9,10-diphenylanthracen-2-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 157405474
3-(benzenesulfonyl)-6-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-9-phenylcarbazole
CID 126764208
2,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)pyridine
CID 121325363
2-(4-methylphenyl)-4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyrimidine
CID 126551430
2-[10-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)anthracen-9-yl]-4,6-diphenyl-1,3,5-triazine
CID 126764227
2-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,6-diphenylpyrimidine
CID 126764196
4-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]quinoline
CID 126550908
10-[3-[bis[4-(4-phenylphenyl)phenyl]methyl]phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 59136719
10-[3-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 130188801
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(6-naphtho[2,1-b][1]benzofuran-8-yl-3-pyridinyl)pyridine
CID 166044166
10-[4-(4-isocyanophenyl)naphthalen-1-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 154595609

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-2-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyridine?
The IUPAC name of 5-(benzenesulfonyl)-2-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyridine (CID 122581031) is 5-(benzenesulfonyl)-2-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyridine.
What is the SMILES notation for 5-(benzenesulfonyl)-2-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyridine?
The canonical SMILES for 5-(benzenesulfonyl)-2-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyridine is O=S(=O)(c1ccccc1)c1ccc(-c2cc3ccccc3c3c2oc2ccc4ccccc4c23)nc1.
What is the InChIKey of 5-(benzenesulfonyl)-2-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyridine?
The InChIKey is YOHOLAZSAYWJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19NO3S/c33-36(34,22-10-2-1-3-11-22)23-15-16-27(32-19-23)26-18-21-9-5-7-13-25(21)30-29-24-12-6-4-8-20(24)14-17-28(29)35-31(26)30/h1-19H.
What are the key properties of 5-(benzenesulfonyl)-2-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyridine?
5-(benzenesulfonyl)-2-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyridine has a molecular weight of 485.56 g/mol, XLogP of 7.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-2-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)pyridine is sourced from PubChem (CID 122581031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).