4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane

C22H30N2O6S2 — CID 1101145

IUPAC4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
SMILESCc1ccc(S(=O)(=O)N2CCOCCN(S(=O)(=O)c3ccc(C)cc3)CCOCC2)cc1
InChIInChI=1S/C22H30N2O6S2/c1-19-3-7-21(8-4-19)31(25,26)23-11-15-29-17-13-24(14-18-30-16-12-23)32(27,28)22-9-5-20(2)6-10-22/h3-10H,11-18H2,1-2H3
InChIKeySTSDBOPQLKGDLP-UHFFFAOYSA-N
MW482.62 g/mol
LogP2.03
Rot. Bonds4

About 4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane

4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane (PubChem CID 1101145) has the molecular formula C22H30N2O6S2 and a molecular weight of 482.62 g/mol. Its IUPAC name is 4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane.

Molecular Properties

Compound Name4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
PubChem CID1101145
Molecular FormulaC22H30N2O6S2
Molecular Weight482.62 g/mol
Exact Mass482.15
IUPAC Name4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
SMILESCc1ccc(S(=O)(=O)N2CCOCCN(S(=O)(=O)c3ccc(C)cc3)CCOCC2)cc1
InChIInChI=1S/C22H30N2O6S2/c1-19-3-7-21(8-4-19)31(25,26)23-11-15-29-17-13-24(14-18-30-16-12-23)32(27,28)22-9-5-20(2)6-10-22/h3-10H,11-18H2,1-2H3
InChIKeySTSDBOPQLKGDLP-UHFFFAOYSA-N
XLogP2.03
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane
CID 13148160
4,12-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8,12-triazacyclotetradecane
CID 10839404
4-(4-methylphenyl)sulfonyl-1,4,7-oxadiazonane
CID 11098087
4,7,10,19-tetrakis-(4-methylphenyl)sulfonyl-1,13-dioxa-4,7,10,16,19,22-hexazacyclotetracosane
CID 15094039
(1R,18R)-5,14-bis-(4-methylphenyl)sulfonyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosane
CID 155638344
4-[4-[(4-methylphenyl)methoxy]phenyl]sulfonylmorpholine
CID 9331341
4-(benzenesulfonyl)morpholine;ethane
CID 143200179
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
4-(4-methylsulfanylphenyl)sulfonylmorpholine
CID 967774
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
4-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]sulfonylmorpholine
CID 103597241
N-(4-methylphenyl)-5-morpholin-4-ylsulfonylpyridin-2-amine
CID 5268105

Frequently Asked Questions

What is the IUPAC name of 4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane?
The IUPAC name of 4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane (CID 1101145) is 4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane.
What is the SMILES notation for 4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane?
The canonical SMILES for 4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane is Cc1ccc(S(=O)(=O)N2CCOCCN(S(=O)(=O)c3ccc(C)cc3)CCOCC2)cc1.
What is the InChIKey of 4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane?
The InChIKey is STSDBOPQLKGDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O6S2/c1-19-3-7-21(8-4-19)31(25,26)23-11-15-29-17-13-24(14-18-30-16-12-23)32(27,28)22-9-5-20(2)6-10-22/h3-10H,11-18H2,1-2H3.
What are the key properties of 4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane?
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane has a molecular weight of 482.62 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane is sourced from PubChem (CID 1101145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).