16-(4-methylphenyl)sulfonyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-3,11-dione

C19H29N3O7S — CID 654766

IUPAC16-(4-methylphenyl)sulfonyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-3,11-dione
SMILESCc1ccc(S(=O)(=O)N2CCOCC(=O)NCCOCCNC(=O)COCC2)cc1
InChIInChI=1S/C19H29N3O7S/c1-16-2-4-17(5-3-16)30(25,26)22-8-12-28-14-18(23)20-6-10-27-11-7-21-19(24)15-29-13-9-22/h2-5H,6-15H2,1H3,(H,20,23)(H,21,24)
InChIKeyBBSLHFGFTRBGNX-UHFFFAOYSA-N
MW443.52 g/mol
LogP-0.72
Rot. Bonds2

About 16-(4-methylphenyl)sulfonyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-3,11-dione

16-(4-methylphenyl)sulfonyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-3,11-dione (PubChem CID 654766) has the molecular formula C19H29N3O7S and a molecular weight of 443.52 g/mol. Its IUPAC name is 16-(4-methylphenyl)sulfonyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-3,11-dione.

Molecular Properties

Compound Name16-(4-methylphenyl)sulfonyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-3,11-dione
PubChem CID654766
Molecular FormulaC19H29N3O7S
Molecular Weight443.52 g/mol
Exact Mass443.17
IUPAC Name16-(4-methylphenyl)sulfonyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-3,11-dione
SMILESCc1ccc(S(=O)(=O)N2CCOCC(=O)NCCOCCNC(=O)COCC2)cc1
InChIInChI=1S/C19H29N3O7S/c1-16-2-4-17(5-3-16)30(25,26)22-8-12-28-14-18(23)20-6-10-27-11-7-21-19(24)15-29-13-9-22/h2-5H,6-15H2,1H3,(H,20,23)(H,21,24)
InChIKeyBBSLHFGFTRBGNX-UHFFFAOYSA-N
XLogP-0.72
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 16-(4-methylphenyl)sulfonyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-3,11-dione?
The IUPAC name of 16-(4-methylphenyl)sulfonyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-3,11-dione (CID 654766) is 16-(4-methylphenyl)sulfonyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-3,11-dione.
What is the SMILES notation for 16-(4-methylphenyl)sulfonyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-3,11-dione?
The canonical SMILES for 16-(4-methylphenyl)sulfonyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-3,11-dione is Cc1ccc(S(=O)(=O)N2CCOCC(=O)NCCOCCNC(=O)COCC2)cc1.
What is the InChIKey of 16-(4-methylphenyl)sulfonyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-3,11-dione?
The InChIKey is BBSLHFGFTRBGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O7S/c1-16-2-4-17(5-3-16)30(25,26)22-8-12-28-14-18(23)20-6-10-27-11-7-21-19(24)15-29-13-9-22/h2-5H,6-15H2,1H3,(H,20,23)(H,21,24).
What are the key properties of 16-(4-methylphenyl)sulfonyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-3,11-dione?
16-(4-methylphenyl)sulfonyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-3,11-dione has a molecular weight of 443.52 g/mol, XLogP of -0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4-methylphenyl)sulfonyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-3,11-dione is sourced from PubChem (CID 654766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).