4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane

C21H28N2O5S2 — CID 13148160

IUPAC4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane
SMILESCc1ccc(S(=O)(=O)N2CCCOCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C21H28N2O5S2/c1-18-4-8-20(9-5-18)29(24,25)22-12-3-16-28-17-15-23(14-13-22)30(26,27)21-10-6-19(2)7-11-21/h4-11H,3,12-17H2,1-2H3
InChIKeyALCBDBDJMOKKJY-UHFFFAOYSA-N
MW452.60 g/mol
LogP2.41
Rot. Bonds4

About 4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane

4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane (PubChem CID 13148160) has the molecular formula C21H28N2O5S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane.

Molecular Properties

Compound Name4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane
PubChem CID13148160
Molecular FormulaC21H28N2O5S2
Molecular Weight452.60 g/mol
Exact Mass452.14
IUPAC Name4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane
SMILESCc1ccc(S(=O)(=O)N2CCCOCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C21H28N2O5S2/c1-18-4-8-20(9-5-18)29(24,25)22-12-3-16-28-17-15-23(14-13-22)30(26,27)21-10-6-19(2)7-11-21/h4-11H,3,12-17H2,1-2H3
InChIKeyALCBDBDJMOKKJY-UHFFFAOYSA-N
XLogP2.41
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane 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

4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
4,12-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8,12-triazacyclotetradecane
CID 10839404
4,7,10,19-tetrakis-(4-methylphenyl)sulfonyl-1,13-dioxa-4,7,10,16,19,22-hexazacyclotetracosane
CID 15094039
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
4-(4-methylphenyl)sulfonyl-1,4,7-oxadiazonane
CID 11098087
(1R,18R)-5,14-bis-(4-methylphenyl)sulfonyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosane
CID 155638344
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155
4-[4-[(4-methylphenyl)methoxy]phenyl]sulfonylmorpholine
CID 9331341
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
2,7-bis(1,4-oxazepan-4-ylsulfonyl)anthracene-9,10-dione
CID 46851999
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622

Frequently Asked Questions

What is the IUPAC name of 4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane?
The IUPAC name of 4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane (CID 13148160) is 4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane.
What is the SMILES notation for 4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane?
The canonical SMILES for 4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane is Cc1ccc(S(=O)(=O)N2CCCOCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane?
The InChIKey is ALCBDBDJMOKKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S2/c1-18-4-8-20(9-5-18)29(24,25)22-12-3-16-28-17-15-23(14-13-22)30(26,27)21-10-6-19(2)7-11-21/h4-11H,3,12-17H2,1-2H3.
What are the key properties of 4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane?
4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane has a molecular weight of 452.60 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane is sourced from PubChem (CID 13148160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).