1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane

C30H40N4O6S3 — CID 12035988

IUPAC1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
SMILESCc1ccc(S(=O)(=O)N2CCN(C)CCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C30H40N4O6S3/c1-25-5-11-28(12-6-25)41(35,36)32-19-17-31(4)18-20-33(42(37,38)29-13-7-26(2)8-14-29)22-24-34(23-21-32)43(39,40)30-15-9-27(3)10-16-30/h5-16H,17-24H2,1-4H3
InChIKeyYWGNXUSBTLDOMD-UHFFFAOYSA-N
MW648.87 g/mol
LogP2.93
Rot. Bonds6

About 1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane

1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane (PubChem CID 12035988) has the molecular formula C30H40N4O6S3 and a molecular weight of 648.87 g/mol. Its IUPAC name is 1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
PubChem CID12035988
Molecular FormulaC30H40N4O6S3
Molecular Weight648.87 g/mol
Exact Mass648.21
IUPAC Name1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
SMILESCc1ccc(S(=O)(=O)N2CCN(C)CCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C30H40N4O6S3/c1-25-5-11-28(12-6-25)41(35,36)32-19-17-31(4)18-20-33(42(37,38)29-13-7-26(2)8-14-29)22-24-34(23-21-32)43(39,40)30-15-9-27(3)10-16-30/h5-16H,17-24H2,1-4H3
InChIKeyYWGNXUSBTLDOMD-UHFFFAOYSA-N
XLogP2.93
TPSA115.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.87
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-4-[4-(4-methylphenyl)phenyl]sulfonylpiperazine
CID 889439
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-(4-methylphenyl)sulfonyl-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 22772839
1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
CID 172867320
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 1327862
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
4-cyclopropylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 121187247
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
2-methylpropane;1-methyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 156878015

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane (CID 12035988) is 1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane is Cc1ccc(S(=O)(=O)N2CCN(C)CCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane?
The InChIKey is YWGNXUSBTLDOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O6S3/c1-25-5-11-28(12-6-25)41(35,36)32-19-17-31(4)18-20-33(42(37,38)29-13-7-26(2)8-14-29)22-24-34(23-21-32)43(39,40)30-15-9-27(3)10-16-30/h5-16H,17-24H2,1-4H3.
What are the key properties of 1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane?
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane has a molecular weight of 648.87 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 12035988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).