4-cyano-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylbenzenesulfonamide

C28H35N3O3S — CID 15838671

IUPAC4-cyano-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylbenzenesulfonamide
SMILESCCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C28H35N3O3S/c1-6-31(18-9-7-8-17-28(2,3)4)23-25-11-10-12-26(21-25)34-20-19-30(5)35(32,33)27-15-13-24(22-29)14-16-27/h7,9-16,21H,6,18-20,23H2,1-5H3/b9-7+
InChIKeyRWRMOIQSIDNSRB-VQHVLOKHSA-N
MW493.67 g/mol
LogP4.69
Rot. Bonds11

About 4-cyano-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylbenzenesulfonamide

4-cyano-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylbenzenesulfonamide (PubChem CID 15838671) has the molecular formula C28H35N3O3S and a molecular weight of 493.67 g/mol. Its IUPAC name is 4-cyano-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylbenzenesulfonamide
PubChem CID15838671
Molecular FormulaC28H35N3O3S
Molecular Weight493.67 g/mol
Exact Mass493.24
IUPAC Name4-cyano-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylbenzenesulfonamide
SMILESCCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C28H35N3O3S/c1-6-31(18-9-7-8-17-28(2,3)4)23-25-11-10-12-26(21-25)34-20-19-30(5)35(32,33)27-15-13-24(22-29)14-16-27/h7,9-16,21H,6,18-20,23H2,1-5H3/b9-7+
InChIKeyRWRMOIQSIDNSRB-VQHVLOKHSA-N
XLogP4.69
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.67
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-cyano-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylbenzenesulfonamide (CID 15838671) is 4-cyano-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-cyano-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylbenzenesulfonamide is CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccc(C#N)cc2)c1.
What is the InChIKey of 4-cyano-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylbenzenesulfonamide?
The InChIKey is RWRMOIQSIDNSRB-VQHVLOKHSA-N. The full InChI is InChI=1S/C28H35N3O3S/c1-6-31(18-9-7-8-17-28(2,3)4)23-25-11-10-12-26(21-25)34-20-19-30(5)35(32,33)27-15-13-24(22-29)14-16-27/h7,9-16,21H,6,18-20,23H2,1-5H3/b9-7+.
What are the key properties of 4-cyano-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylbenzenesulfonamide?
4-cyano-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylbenzenesulfonamide has a molecular weight of 493.67 g/mol, XLogP of 4.69, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 15838671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).