2-[3-[4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]phenoxy]propyl]isoindole-1,3-dione

C41H52N4O7S2 — CID 127029719

IUPAC2-[3-[4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]phenoxy]propyl]isoindole-1,3-dione
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(OCCCN3C(=O)c4ccccc4C3=O)cc2)C1
InChIInChI=1S/C41H52N4O7S2/c1-32-15-19-36(20-16-32)53(48,49)43-25-8-23-42(31-34-11-4-3-5-12-34)24-9-26-44(30-33(2)29-43)54(50,51)37-21-17-35(18-22-37)52-28-10-27-45-40(46)38-13-6-7-14-39(38)41(45)47/h6-7,13-22,34H,2-5,8-12,23-31H2,1H3
InChIKeyRIGAGPZDMSFASX-UHFFFAOYSA-N
MW777.02 g/mol
LogP5.97
Rot. Bonds11

About 2-[3-[4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]phenoxy]propyl]isoindole-1,3-dione

2-[3-[4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]phenoxy]propyl]isoindole-1,3-dione (PubChem CID 127029719) has the molecular formula C41H52N4O7S2 and a molecular weight of 777.02 g/mol. Its IUPAC name is 2-[3-[4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]phenoxy]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]phenoxy]propyl]isoindole-1,3-dione
PubChem CID127029719
Molecular FormulaC41H52N4O7S2
Molecular Weight777.02 g/mol
Exact Mass776.33
IUPAC Name2-[3-[4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]phenoxy]propyl]isoindole-1,3-dione
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(OCCCN3C(=O)c4ccccc4C3=O)cc2)C1
InChIInChI=1S/C41H52N4O7S2/c1-32-15-19-36(20-16-32)53(48,49)43-25-8-23-42(31-34-11-4-3-5-12-34)24-9-26-44(30-33(2)29-43)54(50,51)37-21-17-35(18-22-37)52-28-10-27-45-40(46)38-13-6-7-14-39(38)41(45)47/h6-7,13-22,34H,2-5,8-12,23-31H2,1H3
InChIKeyRIGAGPZDMSFASX-UHFFFAOYSA-N
XLogP5.97
TPSA124.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.02
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]phenoxy]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]phenoxy]propyl]isoindole-1,3-dione (CID 127029719) is 2-[3-[4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]phenoxy]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]phenoxy]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]phenoxy]propyl]isoindole-1,3-dione is C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)c2ccc(OCCCN3C(=O)c4ccccc4C3=O)cc2)C1.
What is the InChIKey of 2-[3-[4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]phenoxy]propyl]isoindole-1,3-dione?
The InChIKey is RIGAGPZDMSFASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N4O7S2/c1-32-15-19-36(20-16-32)53(48,49)43-25-8-23-42(31-34-11-4-3-5-12-34)24-9-26-44(30-33(2)29-43)54(50,51)37-21-17-35(18-22-37)52-28-10-27-45-40(46)38-13-6-7-14-39(38)41(45)47/h6-7,13-22,34H,2-5,8-12,23-31H2,1H3.
What are the key properties of 2-[3-[4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]phenoxy]propyl]isoindole-1,3-dione?
2-[3-[4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]phenoxy]propyl]isoindole-1,3-dione has a molecular weight of 777.02 g/mol, XLogP of 5.97, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]phenoxy]propyl]isoindole-1,3-dione is sourced from PubChem (CID 127029719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).