N-[(E)-[(E)-4-(benzenesulfonyl)-2-methylbut-2-enylidene]amino]-N-methylmethanamine

C13H18N2O2S — CID 142727782

IUPACN-[(E)-[(E)-4-(benzenesulfonyl)-2-methylbut-2-enylidene]amino]-N-methylmethanamine
SMILESCC(/C=N/N(C)C)=C\CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H18N2O2S/c1-12(11-14-15(2)3)9-10-18(16,17)13-7-5-4-6-8-13/h4-9,11H,10H2,1-3H3/b12-9+,14-11+
InChIKeyVXEBONLXSPJYAI-JZAGDRGGSA-N
MW266.37 g/mol
LogP1.95
Rot. Bonds5

About N-[(E)-[(E)-4-(benzenesulfonyl)-2-methylbut-2-enylidene]amino]-N-methylmethanamine

N-[(E)-[(E)-4-(benzenesulfonyl)-2-methylbut-2-enylidene]amino]-N-methylmethanamine (PubChem CID 142727782) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-[(E)-[(E)-4-(benzenesulfonyl)-2-methylbut-2-enylidene]amino]-N-methylmethanamine.

Molecular Properties

Compound NameN-[(E)-[(E)-4-(benzenesulfonyl)-2-methylbut-2-enylidene]amino]-N-methylmethanamine
PubChem CID142727782
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-[(E)-[(E)-4-(benzenesulfonyl)-2-methylbut-2-enylidene]amino]-N-methylmethanamine
SMILESCC(/C=N/N(C)C)=C\CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H18N2O2S/c1-12(11-14-15(2)3)9-10-18(16,17)13-7-5-4-6-8-13/h4-9,11H,10H2,1-3H3/b12-9+,14-11+
InChIKeyVXEBONLXSPJYAI-JZAGDRGGSA-N
XLogP1.95
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-(benzenesulfonyl)-3-methylpenta-1,3-dienyl]benzene
CID 73004123
(E)-4-(benzenesulfonyl)-2-methylbut-2-enoic acid
CID 10399384
[(E)-4-(benzenesulfonyl)-2-methylbut-2-enyl] acetate
CID 13382269
[(2E)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonylbenzene
CID 17373692
(Z)-4-(benzenesulfonyl)-2-phenylbut-2-en-1-ol
CID 132580999
[(E)-3-methyldodec-2-enyl]sulfonylbenzene
CID 10990909
(E)-4-(benzenesulfonyl)but-2-en-1-ol
CID 102081679
10-(benzenesulfonyl)-4,8-dimethyldeca-4,8-dien-1-ol
CID 71349271
1-methyl-4-[(Z)-3-methyl-4-phenylbut-2-enyl]sulfonylbenzene
CID 134900740
1-[(2Z)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonyl-4-methylbenzene
CID 5322192
4,5,5-trimethylhexa-2,3-dienylsulfonylbenzene
CID 15195507
[(E)-3-bromo-2-methylprop-2-enyl]sulfonylbenzene
CID 11637643

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-4-(benzenesulfonyl)-2-methylbut-2-enylidene]amino]-N-methylmethanamine?
The IUPAC name of N-[(E)-[(E)-4-(benzenesulfonyl)-2-methylbut-2-enylidene]amino]-N-methylmethanamine (CID 142727782) is N-[(E)-[(E)-4-(benzenesulfonyl)-2-methylbut-2-enylidene]amino]-N-methylmethanamine.
What is the SMILES notation for N-[(E)-[(E)-4-(benzenesulfonyl)-2-methylbut-2-enylidene]amino]-N-methylmethanamine?
The canonical SMILES for N-[(E)-[(E)-4-(benzenesulfonyl)-2-methylbut-2-enylidene]amino]-N-methylmethanamine is CC(/C=N/N(C)C)=C\CS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(E)-[(E)-4-(benzenesulfonyl)-2-methylbut-2-enylidene]amino]-N-methylmethanamine?
The InChIKey is VXEBONLXSPJYAI-JZAGDRGGSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-12(11-14-15(2)3)9-10-18(16,17)13-7-5-4-6-8-13/h4-9,11H,10H2,1-3H3/b12-9+,14-11+.
What are the key properties of N-[(E)-[(E)-4-(benzenesulfonyl)-2-methylbut-2-enylidene]amino]-N-methylmethanamine?
N-[(E)-[(E)-4-(benzenesulfonyl)-2-methylbut-2-enylidene]amino]-N-methylmethanamine has a molecular weight of 266.37 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-4-(benzenesulfonyl)-2-methylbut-2-enylidene]amino]-N-methylmethanamine is sourced from PubChem (CID 142727782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).