4-[[9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]morpholine;hydrochloride

C28H41ClN4O5S2 — CID 127029183

IUPAC4-[[9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]morpholine;hydrochloride
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)N2CCOCC2)C1.Cl
InChIInChI=1S/C28H40N4O5S2.ClH/c1-25-10-12-28(13-11-25)38(33,34)31-16-6-14-29(24-27-8-4-3-5-9-27)15-7-17-32(23-26(2)22-31)39(35,36)30-18-20-37-21-19-30;/h3-5,8-13H,2,6-7,14-24H2,1H3;1H
InChIKeyKIEWYVJSBOUGMC-UHFFFAOYSA-N
MW613.25 g/mol
LogP3.14
Rot. Bonds6

About 4-[[9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]morpholine;hydrochloride

4-[[9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]morpholine;hydrochloride (PubChem CID 127029183) has the molecular formula C28H41ClN4O5S2 and a molecular weight of 613.25 g/mol. Its IUPAC name is 4-[[9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]morpholine;hydrochloride.

Molecular Properties

Compound Name4-[[9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]morpholine;hydrochloride
PubChem CID127029183
Molecular FormulaC28H41ClN4O5S2
Molecular Weight613.25 g/mol
Exact Mass612.22
IUPAC Name4-[[9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]morpholine;hydrochloride
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)N2CCOCC2)C1.Cl
InChIInChI=1S/C28H40N4O5S2.ClH/c1-25-10-12-28(13-11-25)38(33,34)31-16-6-14-29(24-27-8-4-3-5-9-27)15-7-17-32(23-26(2)22-31)39(35,36)30-18-20-37-21-19-30;/h3-5,8-13H,2,6-7,14-24H2,1H3;1H
InChIKeyKIEWYVJSBOUGMC-UHFFFAOYSA-N
XLogP3.14
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.25
LogP ≤ 53.14
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 4-[[9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]morpholine;hydrochloride?
The IUPAC name of 4-[[9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]morpholine;hydrochloride (CID 127029183) is 4-[[9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]morpholine;hydrochloride.
What is the SMILES notation for 4-[[9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]morpholine;hydrochloride?
The canonical SMILES for 4-[[9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]morpholine;hydrochloride is C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)N2CCOCC2)C1.Cl.
What is the InChIKey of 4-[[9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]morpholine;hydrochloride?
The InChIKey is KIEWYVJSBOUGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O5S2.ClH/c1-25-10-12-28(13-11-25)38(33,34)31-16-6-14-29(24-27-8-4-3-5-9-27)15-7-17-32(23-26(2)22-31)39(35,36)30-18-20-37-21-19-30;/h3-5,8-13H,2,6-7,14-24H2,1H3;1H.
What are the key properties of 4-[[9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]morpholine;hydrochloride?
4-[[9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]morpholine;hydrochloride has a molecular weight of 613.25 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]morpholine;hydrochloride is sourced from PubChem (CID 127029183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).