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

C25H34N2O3S2 — CID 15838673

IUPACN-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylthiophene-3-sulfonamide
SMILESCCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccsc2)c1
InChIInChI=1S/C25H34N2O3S2/c1-6-27(15-9-7-8-14-25(2,3)4)20-22-11-10-12-23(19-22)30-17-16-26(5)32(28,29)24-13-18-31-21-24/h7,9-13,18-19,21H,6,15-17,20H2,1-5H3/b9-7+
InChIKeyHHIRODMBGMDYOP-VQHVLOKHSA-N
MW474.69 g/mol
LogP4.88
Rot. Bonds11

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

N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylthiophene-3-sulfonamide (PubChem CID 15838673) has the molecular formula C25H34N2O3S2 and a molecular weight of 474.69 g/mol. Its IUPAC name is N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylthiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylthiophene-3-sulfonamide
PubChem CID15838673
Molecular FormulaC25H34N2O3S2
Molecular Weight474.69 g/mol
Exact Mass474.20
IUPAC NameN-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylthiophene-3-sulfonamide
SMILESCCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccsc2)c1
InChIInChI=1S/C25H34N2O3S2/c1-6-27(15-9-7-8-14-25(2,3)4)20-22-11-10-12-23(19-22)30-17-16-26(5)32(28,29)24-13-18-31-21-24/h7,9-13,18-19,21H,6,15-17,20H2,1-5H3/b9-7+
InChIKeyHHIRODMBGMDYOP-VQHVLOKHSA-N
XLogP4.88
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.69
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

NB 598
CID 6443223
(E)-N-ethyl-6,6-dimethyl-N-[[3-[2-methyl-2-(thiophen-3-ylmethoxy)propoxy]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride
CID 9869566
N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylthiophene-2-sulfonamide
CID 10457630
Ethyl(3-phenylprop-2-yn-1-yl)[(3-{[4-(thiophen-3-yl)thiophen-2-yl]methoxy}phenyl)methyl]amine
CID 44270471
N-[(3-methoxyphenyl)methyl]-N-methylthiophene-2-sulfonamide
CID 4782345
FR194738 free base
CID 9803248
(E)-N-ethyl-6,6-dimethyl-N-[[3-[2-(thiophen-3-ylmethoxy)ethoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 19917087
(E)-N,6,6-trimethyl-N-[[3-[2-methyl-2-(thiophen-3-ylmethoxy)propoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 44372212
(E)-N-ethyl-6,6-dimethyl-N-[[3-[2-prop-2-enyl-2-(thiophen-3-ylmethoxy)pent-4-enoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 44372213
(E)-N-ethyl-N-[[3-[2-ethyl-2-(thiophen-3-ylmethoxy)butoxy]phenyl]methyl]-6,6-dimethylhept-2-en-4-yn-1-amine
CID 44372245
(E)-6,6-dimethyl-N-[[3-[2-methyl-2-(thiophen-3-ylmethoxy)propoxy]phenyl]methyl]-N-propylhept-2-en-4-yn-1-amine
CID 44372246
Dermolastin
CID 188403

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylthiophene-3-sulfonamide?
The IUPAC name of N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylthiophene-3-sulfonamide (CID 15838673) is N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylthiophene-3-sulfonamide.
What is the SMILES notation for N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylthiophene-3-sulfonamide?
The canonical SMILES for N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylthiophene-3-sulfonamide is CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)c2ccsc2)c1.
What is the InChIKey of N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylthiophene-3-sulfonamide?
The InChIKey is HHIRODMBGMDYOP-VQHVLOKHSA-N. The full InChI is InChI=1S/C25H34N2O3S2/c1-6-27(15-9-7-8-14-25(2,3)4)20-22-11-10-12-23(19-22)30-17-16-26(5)32(28,29)24-13-18-31-21-24/h7,9-13,18-19,21H,6,15-17,20H2,1-5H3/b9-7+.
What are the key properties of N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylthiophene-3-sulfonamide?
N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylthiophene-3-sulfonamide has a molecular weight of 474.69 g/mol, XLogP of 4.88, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylthiophene-3-sulfonamide is sourced from PubChem (CID 15838673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).