4,7,10-tris-(4-methylphenyl)sulfonyl-1-oxa-4,7,10-triazacyclododecane

C29H37N3O7S3 — CID 2829037

IUPAC4,7,10-tris-(4-methylphenyl)sulfonyl-1-oxa-4,7,10-triazacyclododecane
SMILESCc1ccc(S(=O)(=O)N2CCOCCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C29H37N3O7S3/c1-24-4-10-27(11-5-24)40(33,34)30-16-18-31(41(35,36)28-12-6-25(2)7-13-28)20-22-39-23-21-32(19-17-30)42(37,38)29-14-8-26(3)9-15-29/h4-15H,16-23H2,1-3H3
InChIKeyDLTDGHKMHYZWOI-UHFFFAOYSA-N
MW635.83 g/mol
LogP3.01
Rot. Bonds6

About 4,7,10-tris-(4-methylphenyl)sulfonyl-1-oxa-4,7,10-triazacyclododecane

4,7,10-tris-(4-methylphenyl)sulfonyl-1-oxa-4,7,10-triazacyclododecane (PubChem CID 2829037) has the molecular formula C29H37N3O7S3 and a molecular weight of 635.83 g/mol. Its IUPAC name is 4,7,10-tris-(4-methylphenyl)sulfonyl-1-oxa-4,7,10-triazacyclododecane.

Molecular Properties

Compound Name4,7,10-tris-(4-methylphenyl)sulfonyl-1-oxa-4,7,10-triazacyclododecane
PubChem CID2829037
Molecular FormulaC29H37N3O7S3
Molecular Weight635.83 g/mol
Exact Mass635.18
IUPAC Name4,7,10-tris-(4-methylphenyl)sulfonyl-1-oxa-4,7,10-triazacyclododecane
SMILESCc1ccc(S(=O)(=O)N2CCOCCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C29H37N3O7S3/c1-24-4-10-27(11-5-24)40(33,34)30-16-18-31(41(35,36)28-12-6-25(2)7-13-28)20-22-39-23-21-32(19-17-30)42(37,38)29-14-8-26(3)9-15-29/h4-15H,16-23H2,1-3H3
InChIKeyDLTDGHKMHYZWOI-UHFFFAOYSA-N
XLogP3.01
TPSA121.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.83
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,7,10-tris-(4-methylphenyl)sulfonyl-1-oxa-4,7,10-triazacyclododecane?
The IUPAC name of 4,7,10-tris-(4-methylphenyl)sulfonyl-1-oxa-4,7,10-triazacyclododecane (CID 2829037) is 4,7,10-tris-(4-methylphenyl)sulfonyl-1-oxa-4,7,10-triazacyclododecane.
What is the SMILES notation for 4,7,10-tris-(4-methylphenyl)sulfonyl-1-oxa-4,7,10-triazacyclododecane?
The canonical SMILES for 4,7,10-tris-(4-methylphenyl)sulfonyl-1-oxa-4,7,10-triazacyclododecane is Cc1ccc(S(=O)(=O)N2CCOCCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 4,7,10-tris-(4-methylphenyl)sulfonyl-1-oxa-4,7,10-triazacyclododecane?
The InChIKey is DLTDGHKMHYZWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O7S3/c1-24-4-10-27(11-5-24)40(33,34)30-16-18-31(41(35,36)28-12-6-25(2)7-13-28)20-22-39-23-21-32(19-17-30)42(37,38)29-14-8-26(3)9-15-29/h4-15H,16-23H2,1-3H3.
What are the key properties of 4,7,10-tris-(4-methylphenyl)sulfonyl-1-oxa-4,7,10-triazacyclododecane?
4,7,10-tris-(4-methylphenyl)sulfonyl-1-oxa-4,7,10-triazacyclododecane has a molecular weight of 635.83 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,10-tris-(4-methylphenyl)sulfonyl-1-oxa-4,7,10-triazacyclododecane is sourced from PubChem (CID 2829037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).