N-[(3E)-4-methoxyhexa-1,3-dien-2-yl]-N-methylmethanesulfonamide

C9H17NO3S — CID 163806945

IUPACN-[(3E)-4-methoxyhexa-1,3-dien-2-yl]-N-methylmethanesulfonamide
SMILESC=C(/C=C(\CC)OC)N(C)S(C)(=O)=O
InChIInChI=1S/C9H17NO3S/c1-6-9(13-4)7-8(2)10(3)14(5,11)12/h7H,2,6H2,1,3-5H3/b9-7+
InChIKeyNJVACTCCIACUEJ-VQHVLOKHSA-N
MW219.31 g/mol
LogP1.33
Rot. Bonds5

About N-[(3E)-4-methoxyhexa-1,3-dien-2-yl]-N-methylmethanesulfonamide

N-[(3E)-4-methoxyhexa-1,3-dien-2-yl]-N-methylmethanesulfonamide (PubChem CID 163806945) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is N-[(3E)-4-methoxyhexa-1,3-dien-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[(3E)-4-methoxyhexa-1,3-dien-2-yl]-N-methylmethanesulfonamide
PubChem CID163806945
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC NameN-[(3E)-4-methoxyhexa-1,3-dien-2-yl]-N-methylmethanesulfonamide
SMILESC=C(/C=C(\CC)OC)N(C)S(C)(=O)=O
InChIInChI=1S/C9H17NO3S/c1-6-9(13-4)7-8(2)10(3)14(5,11)12/h7H,2,6H2,1,3-5H3/b9-7+
InChIKeyNJVACTCCIACUEJ-VQHVLOKHSA-N
XLogP1.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E)-4-methoxy-N-propylhexa-1,3-dien-2-amine
CID 134333960
1-N'-[(3E)-4-methoxyhexa-1,3-dien-2-yl]ethane-1,1-diamine
CID 146336569
N-(1-aminoethenyl)-N-methylmethanesulfonamide
CID 90378442
(Z)-1,1,1-trifluoro-4-methoxyhex-3-en-2-one
CID 15475218
(4E)-3,5-dimethoxy-2-methylhepta-2,4-diene
CID 142272452
(3Z,5E)-4-bromo-6-methoxyocta-3,5-dien-3-ol
CID 166942881
(E)-N-ethyl-5-methoxyhept-4-en-3-imine
CID 176925896
(E,2Z)-2-(1-bromopropylidene)-4-methoxyhex-3-enoic acid
CID 121242416
1-methyl-1-methylsulfonyl-3-propylurea
CID 173463477
N,N-dimethylmethanamine;ethanol;hydroxy-methyl-methylidene-oxo-λ6-sulfane;methoxymethane;methylsulfonylmethane
CID 160834709
(2Z,4E,6E)-5,7-dimethoxynona-2,4,6-triene
CID 143436311
methyl (Z)-3-(trifluoromethylsulfonyloxy)pent-2-enoate
CID 10801422

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-4-methoxyhexa-1,3-dien-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[(3E)-4-methoxyhexa-1,3-dien-2-yl]-N-methylmethanesulfonamide (CID 163806945) is N-[(3E)-4-methoxyhexa-1,3-dien-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[(3E)-4-methoxyhexa-1,3-dien-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[(3E)-4-methoxyhexa-1,3-dien-2-yl]-N-methylmethanesulfonamide is C=C(/C=C(\CC)OC)N(C)S(C)(=O)=O.
What is the InChIKey of N-[(3E)-4-methoxyhexa-1,3-dien-2-yl]-N-methylmethanesulfonamide?
The InChIKey is NJVACTCCIACUEJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-6-9(13-4)7-8(2)10(3)14(5,11)12/h7H,2,6H2,1,3-5H3/b9-7+.
What are the key properties of N-[(3E)-4-methoxyhexa-1,3-dien-2-yl]-N-methylmethanesulfonamide?
N-[(3E)-4-methoxyhexa-1,3-dien-2-yl]-N-methylmethanesulfonamide has a molecular weight of 219.31 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-4-methoxyhexa-1,3-dien-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 163806945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).