N-[(2,4-dimethoxyphenyl)methyl]-N-(S-methyl-N-prop-2-enylsulfonimidoyl)prop-2-en-1-amine

C16H24N2O3S — CID 125473512

IUPACN-[(2,4-dimethoxyphenyl)methyl]-N-(S-methyl-N-prop-2-enylsulfonimidoyl)prop-2-en-1-amine
SMILESC=CCN=[S@](C)(=O)N(CC=C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C16H24N2O3S/c1-6-10-17-22(5,19)18(11-7-2)13-14-8-9-15(20-3)12-16(14)21-4/h6-9,12H,1-2,10-11,13H2,3-5H3/t22-/m0/s1
InChIKeyCEPPBBFHWOLTRG-QFIPXVFZSA-N
MW324.45 g/mol
LogP2.89
Rot. Bonds9

About N-[(2,4-dimethoxyphenyl)methyl]-N-(S-methyl-N-prop-2-enylsulfonimidoyl)prop-2-en-1-amine

N-[(2,4-dimethoxyphenyl)methyl]-N-(S-methyl-N-prop-2-enylsulfonimidoyl)prop-2-en-1-amine (PubChem CID 125473512) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-N-(S-methyl-N-prop-2-enylsulfonimidoyl)prop-2-en-1-amine.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-N-(S-methyl-N-prop-2-enylsulfonimidoyl)prop-2-en-1-amine
PubChem CID125473512
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-N-(S-methyl-N-prop-2-enylsulfonimidoyl)prop-2-en-1-amine
SMILESC=CCN=[S@](C)(=O)N(CC=C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C16H24N2O3S/c1-6-10-17-22(5,19)18(11-7-2)13-14-8-9-15(20-3)12-16(14)21-4/h6-9,12H,1-2,10-11,13H2,3-5H3/t22-/m0/s1
InChIKeyCEPPBBFHWOLTRG-QFIPXVFZSA-N
XLogP2.89
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-N-prop-2-enylbut-3-enamide
CID 24796878
1-(2,4-dimethoxyphenyl)-N-methyl-N-[S-methyl-N-(2,2,2-trifluoroethyl)sulfonimidoyl]methanamine
CID 118869781
N,N-bis[(2,4-dimethoxyphenyl)methyl]cyclopropanesulfonamide
CID 175393000
(4-hydroxyphenyl) N,N-bis[(2,4-dimethoxyphenyl)methyl]sulfamate
CID 66574429
(2,4-dimethoxyphenyl)methyl-methylcarbamic acid
CID 115170960
2,4-dimethoxy-1-prop-2-enylbenzene;pentan-3-one
CID 175249444
(4-nitrophenyl) N,N-bis[(2,4-dimethoxyphenyl)methyl]sulfamate
CID 66574321
N-(2-hydroxyethyl)-2,5-dimethoxy-N-prop-2-enylbenzenesulfonamide
CID 115754601
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine
CID 111296749
N-[(2,5-dimethoxyphenyl)methyl]-2-oxo-N-prop-2-enyl-3H-1,3-benzoxazole-6-sulfonamide
CID 3794284
2-[(2,4-dimethoxyphenyl)methyl-prop-2-enylamino]-3-phenylpropan-1-ol
CID 45100850
N-(2-bromoprop-2-enyl)-N-[(2,4-dimethoxyphenyl)methyl]hex-5-enamide
CID 143222329

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-N-(S-methyl-N-prop-2-enylsulfonimidoyl)prop-2-en-1-amine?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-N-(S-methyl-N-prop-2-enylsulfonimidoyl)prop-2-en-1-amine (CID 125473512) is N-[(2,4-dimethoxyphenyl)methyl]-N-(S-methyl-N-prop-2-enylsulfonimidoyl)prop-2-en-1-amine.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-N-(S-methyl-N-prop-2-enylsulfonimidoyl)prop-2-en-1-amine?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-N-(S-methyl-N-prop-2-enylsulfonimidoyl)prop-2-en-1-amine is C=CCN=[S@](C)(=O)N(CC=C)Cc1ccc(OC)cc1OC.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-N-(S-methyl-N-prop-2-enylsulfonimidoyl)prop-2-en-1-amine?
The InChIKey is CEPPBBFHWOLTRG-QFIPXVFZSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-6-10-17-22(5,19)18(11-7-2)13-14-8-9-15(20-3)12-16(14)21-4/h6-9,12H,1-2,10-11,13H2,3-5H3/t22-/m0/s1.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-N-(S-methyl-N-prop-2-enylsulfonimidoyl)prop-2-en-1-amine?
N-[(2,4-dimethoxyphenyl)methyl]-N-(S-methyl-N-prop-2-enylsulfonimidoyl)prop-2-en-1-amine has a molecular weight of 324.45 g/mol, XLogP of 2.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-N-(S-methyl-N-prop-2-enylsulfonimidoyl)prop-2-en-1-amine is sourced from PubChem (CID 125473512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).