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

C27H35BrN2O3S — CID 15838670

IUPAC4-bromo-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(Br)cc2)c1
InChIInChI=1S/C27H35BrN2O3S/c1-6-30(18-9-7-8-17-27(2,3)4)22-23-11-10-12-25(21-23)33-20-19-29(5)34(31,32)26-15-13-24(28)14-16-26/h7,9-16,21H,6,18-20,22H2,1-5H3/b9-7+
InChIKeyLGQQOQFZJSLRCK-VQHVLOKHSA-N
MW547.56 g/mol
LogP5.58
Rot. Bonds11

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

4-bromo-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylbenzenesulfonamide (PubChem CID 15838670) has the molecular formula C27H35BrN2O3S and a molecular weight of 547.56 g/mol. Its IUPAC name is 4-bromo-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylbenzenesulfonamide
PubChem CID15838670
Molecular FormulaC27H35BrN2O3S
Molecular Weight547.56 g/mol
Exact Mass546.16
IUPAC Name4-bromo-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(Br)cc2)c1
InChIInChI=1S/C27H35BrN2O3S/c1-6-30(18-9-7-8-17-27(2,3)4)22-23-11-10-12-25(21-23)33-20-19-29(5)34(31,32)26-15-13-24(28)14-16-26/h7,9-16,21H,6,18-20,22H2,1-5H3/b9-7+
InChIKeyLGQQOQFZJSLRCK-VQHVLOKHSA-N
XLogP5.58
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.56
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-4-[(4-bromo-3-ethoxyphenyl)sulfonyl]piperazine
CID 2235773
1-(4-Bromophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]-1,4-diazepane
CID 3237723
1-(4-Bromobenzenesulfonyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 3654689
N-[2-(3-{[((E)-6,6-Dimethyl-hept-2-en-4-ynyl)-ethyl-amino]-methyl}-phenoxy)-ethyl]-4-fluoro-N-methyl-benzenesulfonamide
CID 15838669
4-Cyano-N-[2-(3-{[((E)-6,6-dimethyl-hept-2-en-4-ynyl)-ethyl-amino]-methyl}-phenoxy)-ethyl]-N-methyl-benzenesulfonamide
CID 15838671
5-bromo-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylthiophene-2-sulfonamide
CID 15838674
4-bromo-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylthiophene-2-sulfonamide
CID 44276560
2-bromo-N-[(3-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 31060193
4-bromo-2-fluoro-N-[(4-propoxyphenyl)methyl]-N-prop-2-ynylbenzenesulfonamide
CID 53240231
1-(4-Bromo-2,5-difluorophenyl)sulfonyl-4-[(2-fluoro-5-methoxyphenyl)methyl]piperazine
CID 6734819
4-[2-[(5-bromo-2-fluorophenyl)methyl-methylamino]ethoxy]-N,N-dimethylbenzenesulfonamide
CID 56191404
4-[2-[(5-Bromo-2-fluorophenyl)methyl-methylamino]ethoxy]benzenesulfonamide
CID 56191405

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylbenzenesulfonamide (CID 15838670) is 4-bromo-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-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(Br)cc2)c1.
What is the InChIKey of 4-bromo-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylbenzenesulfonamide?
The InChIKey is LGQQOQFZJSLRCK-VQHVLOKHSA-N. The full InChI is InChI=1S/C27H35BrN2O3S/c1-6-30(18-9-7-8-17-27(2,3)4)22-23-11-10-12-25(21-23)33-20-19-29(5)34(31,32)26-15-13-24(28)14-16-26/h7,9-16,21H,6,18-20,22H2,1-5H3/b9-7+.
What are the key properties of 4-bromo-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylbenzenesulfonamide?
4-bromo-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylbenzenesulfonamide has a molecular weight of 547.56 g/mol, XLogP of 5.58, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]ethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 15838670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).