4,12-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8,12-triazacyclotetradecane

C24H35N3O5S2 — CID 10839404

IUPAC4,12-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8,12-triazacyclotetradecane
SMILESCc1ccc(S(=O)(=O)N2CCCNCCCN(S(=O)(=O)c3ccc(C)cc3)CCOCC2)cc1
InChIInChI=1S/C24H35N3O5S2/c1-21-5-9-23(10-6-21)33(28,29)26-15-3-13-25-14-4-16-27(18-20-32-19-17-26)34(30,31)24-11-7-22(2)8-12-24/h5-12,25H,3-4,13-20H2,1-2H3
InChIKeyXRYXSGHKXBTKHY-UHFFFAOYSA-N
MW509.69 g/mol
LogP2.39
Rot. Bonds4

About 4,12-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8,12-triazacyclotetradecane

4,12-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8,12-triazacyclotetradecane (PubChem CID 10839404) has the molecular formula C24H35N3O5S2 and a molecular weight of 509.69 g/mol. Its IUPAC name is 4,12-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8,12-triazacyclotetradecane.

Molecular Properties

Compound Name4,12-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8,12-triazacyclotetradecane
PubChem CID10839404
Molecular FormulaC24H35N3O5S2
Molecular Weight509.69 g/mol
Exact Mass509.20
IUPAC Name4,12-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8,12-triazacyclotetradecane
SMILESCc1ccc(S(=O)(=O)N2CCCNCCCN(S(=O)(=O)c3ccc(C)cc3)CCOCC2)cc1
InChIInChI=1S/C24H35N3O5S2/c1-21-5-9-23(10-6-21)33(28,29)26-15-3-13-25-14-4-16-27(18-20-32-19-17-26)34(30,31)24-11-7-22(2)8-12-24/h5-12,25H,3-4,13-20H2,1-2H3
InChIKeyXRYXSGHKXBTKHY-UHFFFAOYSA-N
XLogP2.39
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.69
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-methylphenyl)sulfonyl-1,4,7-oxadiazonane
CID 11098087
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
4,7,10,19-tetrakis-(4-methylphenyl)sulfonyl-1,13-dioxa-4,7,10,16,19,22-hexazacyclotetracosane
CID 15094039
4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane
CID 13148160
1-(4-methylphenyl)sulfonyl-5-methylsulfonyl-1,5,9,13-tetrazacyclohexadecane
CID 142646284
1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
CID 172867320
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
(1R,18R)-5,14-bis-(4-methylphenyl)sulfonyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosane
CID 155638344
3,11-bis-(4-methylphenyl)sulfonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene
CID 11800633
[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-morpholin-4-ylmethanone;hydrochloride
CID 119963161
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
1-(4-phenylphenyl)sulfonyl-1,4-diazepane
CID 119963549

Frequently Asked Questions

What is the IUPAC name of 4,12-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8,12-triazacyclotetradecane?
The IUPAC name of 4,12-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8,12-triazacyclotetradecane (CID 10839404) is 4,12-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8,12-triazacyclotetradecane.
What is the SMILES notation for 4,12-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8,12-triazacyclotetradecane?
The canonical SMILES for 4,12-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8,12-triazacyclotetradecane is Cc1ccc(S(=O)(=O)N2CCCNCCCN(S(=O)(=O)c3ccc(C)cc3)CCOCC2)cc1.
What is the InChIKey of 4,12-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8,12-triazacyclotetradecane?
The InChIKey is XRYXSGHKXBTKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O5S2/c1-21-5-9-23(10-6-21)33(28,29)26-15-3-13-25-14-4-16-27(18-20-32-19-17-26)34(30,31)24-11-7-22(2)8-12-24/h5-12,25H,3-4,13-20H2,1-2H3.
What are the key properties of 4,12-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8,12-triazacyclotetradecane?
4,12-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8,12-triazacyclotetradecane has a molecular weight of 509.69 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8,12-triazacyclotetradecane is sourced from PubChem (CID 10839404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).