(2Z,5Z)-1-bromo-5-ethylhepta-2,5-diene;N-methyl-5-methylsulfonyl-2-[(E)-prop-1-enyl]aniline

C20H30BrNO2S — CID 142226538

IUPAC(2Z,5Z)-1-bromo-5-ethylhepta-2,5-diene;N-methyl-5-methylsulfonyl-2-[(E)-prop-1-enyl]aniline
SMILESC/C=C(/CC)C/C=C\CBr.C/C=C/c1ccc(S(C)(=O)=O)cc1NC
InChIInChI=1S/C11H15NO2S.C9H15Br/c1-4-5-9-6-7-10(15(3,13)14)8-11(9)12-2;1-3-9(4-2)7-5-6-8-10/h4-8,12H,1-3H3;3,5-6H,4,7-8H2,1-2H3/b5-4+;6-5-,9-3-
InChIKeyNHTAIFYRPKOYNQ-WPKJTPRBSA-N
MW428.44 g/mol
LogP5.85
Rot. Bonds7

About (2Z,5Z)-1-bromo-5-ethylhepta-2,5-diene;N-methyl-5-methylsulfonyl-2-[(E)-prop-1-enyl]aniline

(2Z,5Z)-1-bromo-5-ethylhepta-2,5-diene;N-methyl-5-methylsulfonyl-2-[(E)-prop-1-enyl]aniline (PubChem CID 142226538) has the molecular formula C20H30BrNO2S and a molecular weight of 428.44 g/mol. Its IUPAC name is (2Z,5Z)-1-bromo-5-ethylhepta-2,5-diene;N-methyl-5-methylsulfonyl-2-[(E)-prop-1-enyl]aniline.

Molecular Properties

Compound Name(2Z,5Z)-1-bromo-5-ethylhepta-2,5-diene;N-methyl-5-methylsulfonyl-2-[(E)-prop-1-enyl]aniline
PubChem CID142226538
Molecular FormulaC20H30BrNO2S
Molecular Weight428.44 g/mol
Exact Mass427.12
IUPAC Name(2Z,5Z)-1-bromo-5-ethylhepta-2,5-diene;N-methyl-5-methylsulfonyl-2-[(E)-prop-1-enyl]aniline
SMILESC/C=C(/CC)C/C=C\CBr.C/C=C/c1ccc(S(C)(=O)=O)cc1NC
InChIInChI=1S/C11H15NO2S.C9H15Br/c1-4-5-9-6-7-10(15(3,13)14)8-11(9)12-2;1-3-9(4-2)7-5-6-8-10/h4-8,12H,1-3H3;3,5-6H,4,7-8H2,1-2H3/b5-4+;6-5-,9-3-
InChIKeyNHTAIFYRPKOYNQ-WPKJTPRBSA-N
XLogP5.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-methylsulfonyl-2-[(Z)-prop-1-enyl]benzene
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N-methyl-5-methylsulfonyl-2-propan-2-ylaniline
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4-(methylamino)-N-(2-methyl-5-methylsulfonylphenyl)butanamide
CID 60843473
2-bromo-N-(2-chloro-5-methylsulfonylphenyl)acetamide
CID 60651950
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CID 156875754
2-[(E)-but-1-enyl]-N,5-dimethylaniline
CID 170285735
N-[3-(3-methylsulfonylphenyl)prop-2-enyl]acetamide
CID 169465681
(E)-3-(2-chloro-4-methylsulfonylphenyl)prop-2-enoic acid
CID 91755266
3-(4-methylsulfonylphenyl)prop-2-en-1-ol
CID 71340386
N-butan-2-yl-N-methyl-2-(methylamino)-5-methylsulfonylbenzenesulfonamide
CID 62143236
N-ethyl-2-(methylamino)-5-methylsulfonyl-N-propan-2-ylbenzenesulfonamide
CID 62142912

Frequently Asked Questions

What is the IUPAC name of (2Z,5Z)-1-bromo-5-ethylhepta-2,5-diene;N-methyl-5-methylsulfonyl-2-[(E)-prop-1-enyl]aniline?
The IUPAC name of (2Z,5Z)-1-bromo-5-ethylhepta-2,5-diene;N-methyl-5-methylsulfonyl-2-[(E)-prop-1-enyl]aniline (CID 142226538) is (2Z,5Z)-1-bromo-5-ethylhepta-2,5-diene;N-methyl-5-methylsulfonyl-2-[(E)-prop-1-enyl]aniline.
What is the SMILES notation for (2Z,5Z)-1-bromo-5-ethylhepta-2,5-diene;N-methyl-5-methylsulfonyl-2-[(E)-prop-1-enyl]aniline?
The canonical SMILES for (2Z,5Z)-1-bromo-5-ethylhepta-2,5-diene;N-methyl-5-methylsulfonyl-2-[(E)-prop-1-enyl]aniline is C/C=C(/CC)C/C=C\CBr.C/C=C/c1ccc(S(C)(=O)=O)cc1NC.
What is the InChIKey of (2Z,5Z)-1-bromo-5-ethylhepta-2,5-diene;N-methyl-5-methylsulfonyl-2-[(E)-prop-1-enyl]aniline?
The InChIKey is NHTAIFYRPKOYNQ-WPKJTPRBSA-N. The full InChI is InChI=1S/C11H15NO2S.C9H15Br/c1-4-5-9-6-7-10(15(3,13)14)8-11(9)12-2;1-3-9(4-2)7-5-6-8-10/h4-8,12H,1-3H3;3,5-6H,4,7-8H2,1-2H3/b5-4+;6-5-,9-3-.
What are the key properties of (2Z,5Z)-1-bromo-5-ethylhepta-2,5-diene;N-methyl-5-methylsulfonyl-2-[(E)-prop-1-enyl]aniline?
(2Z,5Z)-1-bromo-5-ethylhepta-2,5-diene;N-methyl-5-methylsulfonyl-2-[(E)-prop-1-enyl]aniline has a molecular weight of 428.44 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z)-1-bromo-5-ethylhepta-2,5-diene;N-methyl-5-methylsulfonyl-2-[(E)-prop-1-enyl]aniline is sourced from PubChem (CID 142226538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).