methyl 2-[(4-methylphenyl)sulfinyl-(1-phenylethenyl)amino]acetate

C18H19NO3S — CID 10616353

IUPACmethyl 2-[(4-methylphenyl)sulfinyl-(1-phenylethenyl)amino]acetate
SMILESC=C(c1ccccc1)N(CC(=O)OC)S(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO3S/c1-14-9-11-17(12-10-14)23(21)19(13-18(20)22-3)15(2)16-7-5-4-6-8-16/h4-12H,2,13H2,1,3H3
InChIKeyKXPONJQYGMGIOD-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.16
Rot. Bonds6

About methyl 2-[(4-methylphenyl)sulfinyl-(1-phenylethenyl)amino]acetate

methyl 2-[(4-methylphenyl)sulfinyl-(1-phenylethenyl)amino]acetate (PubChem CID 10616353) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is methyl 2-[(4-methylphenyl)sulfinyl-(1-phenylethenyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-methylphenyl)sulfinyl-(1-phenylethenyl)amino]acetate
PubChem CID10616353
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Namemethyl 2-[(4-methylphenyl)sulfinyl-(1-phenylethenyl)amino]acetate
SMILESC=C(c1ccccc1)N(CC(=O)OC)S(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO3S/c1-14-9-11-17(12-10-14)23(21)19(13-18(20)22-3)15(2)16-7-5-4-6-8-16/h4-12H,2,13H2,1,3H3
InChIKeyKXPONJQYGMGIOD-UHFFFAOYSA-N
XLogP3.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-[(S)-(4-methylphenyl)sulfinyl]propanamide
CID 10924622
methyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate
CID 10751029
4-methyl-N-(1-phenylethenyl)benzenesulfinamide
CID 134881500
methyl 3-benzoylbut-3-enoate
CID 10845850
[4-(4-methylphenyl)sulfinylphenyl]-phenylmethanone
CID 11450048
methyl 2-[benzoyl(ethyl)amino]acetate
CID 57002755
methyl 2-(N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 5323791
methyl 2-[(1R)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate
CID 101125676
methyl 2-[(1S)-2-(4-methylphenyl)sulfinylcyclopent-2-en-1-yl]acetate
CID 101125677
methyl 2-[(2,5-dimethylpyrrol-1-yl)-(4-methylbenzoyl)amino]acetate
CID 43822437
(4-methoxycarbonylphenyl)-(4-methylphenyl)-phenylsulfanium
CID 164747030
methyl 2-[2-[bis(2-methoxy-2-oxoethyl)amino]-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 70130679

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylphenyl)sulfinyl-(1-phenylethenyl)amino]acetate?
The IUPAC name of methyl 2-[(4-methylphenyl)sulfinyl-(1-phenylethenyl)amino]acetate (CID 10616353) is methyl 2-[(4-methylphenyl)sulfinyl-(1-phenylethenyl)amino]acetate.
What is the SMILES notation for methyl 2-[(4-methylphenyl)sulfinyl-(1-phenylethenyl)amino]acetate?
The canonical SMILES for methyl 2-[(4-methylphenyl)sulfinyl-(1-phenylethenyl)amino]acetate is C=C(c1ccccc1)N(CC(=O)OC)S(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(4-methylphenyl)sulfinyl-(1-phenylethenyl)amino]acetate?
The InChIKey is KXPONJQYGMGIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-14-9-11-17(12-10-14)23(21)19(13-18(20)22-3)15(2)16-7-5-4-6-8-16/h4-12H,2,13H2,1,3H3.
What are the key properties of methyl 2-[(4-methylphenyl)sulfinyl-(1-phenylethenyl)amino]acetate?
methyl 2-[(4-methylphenyl)sulfinyl-(1-phenylethenyl)amino]acetate has a molecular weight of 329.42 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylphenyl)sulfinyl-(1-phenylethenyl)amino]acetate is sourced from PubChem (CID 10616353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).