N-[(E,3S,6S)-4-bromo-6-(2-methoxyethoxymethoxy)-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide

C21H34BrNO5S — CID 23240633

IUPACN-[(E,3S,6S)-4-bromo-6-(2-methoxyethoxymethoxy)-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCOCCOCO[C@@H](C)/C=C(/Br)[C@@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(C)C
InChIInChI=1S/C21H34BrNO5S/c1-14(2)20(19(22)12-18(6)28-13-27-9-8-26-7)23-29(24,25)21-16(4)10-15(3)11-17(21)5/h10-12,14,18,20,23H,8-9,13H2,1-7H3/b19-12+/t18-,20-/m0/s1
InChIKeyZAQSTTXXOMKLNL-NXNHRUAKSA-N
MW492.48 g/mol
LogP4.22
Rot. Bonds12

About N-[(E,3S,6S)-4-bromo-6-(2-methoxyethoxymethoxy)-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide

N-[(E,3S,6S)-4-bromo-6-(2-methoxyethoxymethoxy)-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 23240633) has the molecular formula C21H34BrNO5S and a molecular weight of 492.48 g/mol. Its IUPAC name is N-[(E,3S,6S)-4-bromo-6-(2-methoxyethoxymethoxy)-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E,3S,6S)-4-bromo-6-(2-methoxyethoxymethoxy)-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID23240633
Molecular FormulaC21H34BrNO5S
Molecular Weight492.48 g/mol
Exact Mass491.13
IUPAC NameN-[(E,3S,6S)-4-bromo-6-(2-methoxyethoxymethoxy)-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCOCCOCO[C@@H](C)/C=C(/Br)[C@@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(C)C
InChIInChI=1S/C21H34BrNO5S/c1-14(2)20(19(22)12-18(6)28-13-27-9-8-26-7)23-29(24,25)21-16(4)10-15(3)11-17(21)5/h10-12,14,18,20,23H,8-9,13H2,1-7H3/b19-12+/t18-,20-/m0/s1
InChIKeyZAQSTTXXOMKLNL-NXNHRUAKSA-N
XLogP4.22
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(Z,3S,6S)-6-(2-methoxyethoxymethoxy)-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide
CID 23240652
N-[(Z,3S,6S)-5-bromo-6-hydroxy-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide
CID 10894734
[(Z,2R,5S)-3-bromo-6-methyl-5-[(2,4,6-trimethylphenyl)sulfonylamino]hept-3-en-2-yl] methanesulfonate
CID 10961880
N-(3-methoxypropyl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 43890192
(2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 107326444
methyl (2S)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentanoate
CID 7371416
(2S)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 22801291
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,3-dimethyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanamide
CID 42706048
N-(3-hydroxy-4-methoxybutyl)-2,4,6-trimethylbenzenesulfonamide
CID 103876049
N-[(2R)-butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 668985
N-[(2S)-butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 668986
N-[(2S)-1-aminopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 68919996

Frequently Asked Questions

What is the IUPAC name of N-[(E,3S,6S)-4-bromo-6-(2-methoxyethoxymethoxy)-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[(E,3S,6S)-4-bromo-6-(2-methoxyethoxymethoxy)-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide (CID 23240633) is N-[(E,3S,6S)-4-bromo-6-(2-methoxyethoxymethoxy)-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(E,3S,6S)-4-bromo-6-(2-methoxyethoxymethoxy)-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(E,3S,6S)-4-bromo-6-(2-methoxyethoxymethoxy)-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide is COCCOCO[C@@H](C)/C=C(/Br)[C@@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(C)C.
What is the InChIKey of N-[(E,3S,6S)-4-bromo-6-(2-methoxyethoxymethoxy)-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is ZAQSTTXXOMKLNL-NXNHRUAKSA-N. The full InChI is InChI=1S/C21H34BrNO5S/c1-14(2)20(19(22)12-18(6)28-13-27-9-8-26-7)23-29(24,25)21-16(4)10-15(3)11-17(21)5/h10-12,14,18,20,23H,8-9,13H2,1-7H3/b19-12+/t18-,20-/m0/s1.
What are the key properties of N-[(E,3S,6S)-4-bromo-6-(2-methoxyethoxymethoxy)-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[(E,3S,6S)-4-bromo-6-(2-methoxyethoxymethoxy)-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 492.48 g/mol, XLogP of 4.22, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,3S,6S)-4-bromo-6-(2-methoxyethoxymethoxy)-2-methylhept-4-en-3-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 23240633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).