1-(4-methylphenyl)sulfonyl-5-methylsulfonyl-1,5,9,13-tetrazacyclohexadecane

C20H36N4O4S2 — CID 142646284

IUPAC1-(4-methylphenyl)sulfonyl-5-methylsulfonyl-1,5,9,13-tetrazacyclohexadecane
SMILESCc1ccc(S(=O)(=O)N2CCCNCCCNCCCN(S(C)(=O)=O)CCC2)cc1
InChIInChI=1S/C20H36N4O4S2/c1-19-7-9-20(10-8-19)30(27,28)24-16-5-14-22-12-3-11-21-13-4-15-23(17-6-18-24)29(2,25)26/h7-10,21-22H,3-6,11-18H2,1-2H3
InChIKeyNOEQTBXCKPIELQ-UHFFFAOYSA-N
MW460.67 g/mol
LogP1.00
Rot. Bonds3

About 1-(4-methylphenyl)sulfonyl-5-methylsulfonyl-1,5,9,13-tetrazacyclohexadecane

1-(4-methylphenyl)sulfonyl-5-methylsulfonyl-1,5,9,13-tetrazacyclohexadecane (PubChem CID 142646284) has the molecular formula C20H36N4O4S2 and a molecular weight of 460.67 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-5-methylsulfonyl-1,5,9,13-tetrazacyclohexadecane.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-5-methylsulfonyl-1,5,9,13-tetrazacyclohexadecane
PubChem CID142646284
Molecular FormulaC20H36N4O4S2
Molecular Weight460.67 g/mol
Exact Mass460.22
IUPAC Name1-(4-methylphenyl)sulfonyl-5-methylsulfonyl-1,5,9,13-tetrazacyclohexadecane
SMILESCc1ccc(S(=O)(=O)N2CCCNCCCNCCCN(S(C)(=O)=O)CCC2)cc1
InChIInChI=1S/C20H36N4O4S2/c1-19-7-9-20(10-8-19)30(27,28)24-16-5-14-22-12-3-11-21-13-4-15-23(17-6-18-24)29(2,25)26/h7-10,21-22H,3-6,11-18H2,1-2H3
InChIKeyNOEQTBXCKPIELQ-UHFFFAOYSA-N
XLogP1.00
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.67
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4,12-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8,12-triazacyclotetradecane
CID 10839404
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
3,11-bis-(4-methylphenyl)sulfonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene
CID 11800633
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155
1-(4-chlorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
CID 110799587
1-(4-phenylphenyl)sulfonyl-1,4-diazepane
CID 119963549
4-cyclopropylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 121187247
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
4-(4-methylphenyl)sulfonyl-1,4,7-oxadiazonane
CID 11098087
(11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene
CID 11396698

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-5-methylsulfonyl-1,5,9,13-tetrazacyclohexadecane?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-5-methylsulfonyl-1,5,9,13-tetrazacyclohexadecane (CID 142646284) is 1-(4-methylphenyl)sulfonyl-5-methylsulfonyl-1,5,9,13-tetrazacyclohexadecane.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-5-methylsulfonyl-1,5,9,13-tetrazacyclohexadecane?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-5-methylsulfonyl-1,5,9,13-tetrazacyclohexadecane is Cc1ccc(S(=O)(=O)N2CCCNCCCNCCCN(S(C)(=O)=O)CCC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-5-methylsulfonyl-1,5,9,13-tetrazacyclohexadecane?
The InChIKey is NOEQTBXCKPIELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O4S2/c1-19-7-9-20(10-8-19)30(27,28)24-16-5-14-22-12-3-11-21-13-4-15-23(17-6-18-24)29(2,25)26/h7-10,21-22H,3-6,11-18H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-5-methylsulfonyl-1,5,9,13-tetrazacyclohexadecane?
1-(4-methylphenyl)sulfonyl-5-methylsulfonyl-1,5,9,13-tetrazacyclohexadecane has a molecular weight of 460.67 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-5-methylsulfonyl-1,5,9,13-tetrazacyclohexadecane is sourced from PubChem (CID 142646284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).