propyl 7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-1-carboxylate

C28H39N3O6S2 — CID 503878

IUPACpropyl 7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-1-carboxylate
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(C(=O)OCCC)CCCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C28H39N3O6S2/c1-5-20-37-28(32)29-16-6-18-30(38(33,34)26-12-8-23(2)9-13-26)21-25(4)22-31(19-7-17-29)39(35,36)27-14-10-24(3)11-15-27/h8-15H,4-7,16-22H2,1-3H3
InChIKeyOYPIZFGUZSCSEI-UHFFFAOYSA-N
MW577.77 g/mol
LogP4.18
Rot. Bonds6

About propyl 7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-1-carboxylate

propyl 7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-1-carboxylate (PubChem CID 503878) has the molecular formula C28H39N3O6S2 and a molecular weight of 577.77 g/mol. Its IUPAC name is propyl 7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-1-carboxylate.

Molecular Properties

Compound Namepropyl 7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-1-carboxylate
PubChem CID503878
Molecular FormulaC28H39N3O6S2
Molecular Weight577.77 g/mol
Exact Mass577.23
IUPAC Namepropyl 7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-1-carboxylate
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(C(=O)OCCC)CCCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C28H39N3O6S2/c1-5-20-37-28(32)29-16-6-18-30(38(33,34)26-12-8-23(2)9-13-26)21-25(4)22-31(19-7-17-29)39(35,36)27-14-10-24(3)11-15-27/h8-15H,4-7,16-22H2,1-3H3
InChIKeyOYPIZFGUZSCSEI-UHFFFAOYSA-N
XLogP4.18
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.77
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-1-carboxylate?
The IUPAC name of propyl 7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-1-carboxylate (CID 503878) is propyl 7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-1-carboxylate.
What is the SMILES notation for propyl 7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-1-carboxylate?
The canonical SMILES for propyl 7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-1-carboxylate is C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(C(=O)OCCC)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of propyl 7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-1-carboxylate?
The InChIKey is OYPIZFGUZSCSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O6S2/c1-5-20-37-28(32)29-16-6-18-30(38(33,34)26-12-8-23(2)9-13-26)21-25(4)22-31(19-7-17-29)39(35,36)27-14-10-24(3)11-15-27/h8-15H,4-7,16-22H2,1-3H3.
What are the key properties of propyl 7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-1-carboxylate?
propyl 7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-1-carboxylate has a molecular weight of 577.77 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-1-carboxylate is sourced from PubChem (CID 503878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).