ethyl 2-[(4-methylphenyl)sulfinylamino]-2-(2,4,5-trimethylcyclopenta-1,4-dien-1-yl)acetate

C19H25NO3S — CID 122232481

IUPACethyl 2-[(4-methylphenyl)sulfinylamino]-2-(2,4,5-trimethylcyclopenta-1,4-dien-1-yl)acetate
SMILESCCOC(=O)C(NS(=O)c1ccc(C)cc1)C1=C(C)CC(C)=C1C
InChIInChI=1S/C19H25NO3S/c1-6-23-19(21)18(17-14(4)11-13(3)15(17)5)20-24(22)16-9-7-12(2)8-10-16/h7-10,18,20H,6,11H2,1-5H3
InChIKeyKTUUJVVKQJOGQA-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.60
Rot. Bonds6

About ethyl 2-[(4-methylphenyl)sulfinylamino]-2-(2,4,5-trimethylcyclopenta-1,4-dien-1-yl)acetate

ethyl 2-[(4-methylphenyl)sulfinylamino]-2-(2,4,5-trimethylcyclopenta-1,4-dien-1-yl)acetate (PubChem CID 122232481) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is ethyl 2-[(4-methylphenyl)sulfinylamino]-2-(2,4,5-trimethylcyclopenta-1,4-dien-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-[(4-methylphenyl)sulfinylamino]-2-(2,4,5-trimethylcyclopenta-1,4-dien-1-yl)acetate
PubChem CID122232481
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Nameethyl 2-[(4-methylphenyl)sulfinylamino]-2-(2,4,5-trimethylcyclopenta-1,4-dien-1-yl)acetate
SMILESCCOC(=O)C(NS(=O)c1ccc(C)cc1)C1=C(C)CC(C)=C1C
InChIInChI=1S/C19H25NO3S/c1-6-23-19(21)18(17-14(4)11-13(3)15(17)5)20-24(22)16-9-7-12(2)8-10-16/h7-10,18,20H,6,11H2,1-5H3
InChIKeyKTUUJVVKQJOGQA-UHFFFAOYSA-N
XLogP3.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[(4-methylphenyl)sulfinylamino]-2-(2,4,5-trimethylcyclopenta-1,4-dien-1-yl)acetate with MolForge

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Related Compounds

ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate
CID 100970431
ethyl 3-methyl-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate
CID 100961679
ethyl (3S)-2,2-difluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]pentanoate
CID 11088911
ethyl (2R)-2-(tert-butylsulfinylamino)-2-(4-methylphenyl)acetate
CID 102471388
(3S)-N-methoxy-N-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]hexanamide
CID 11174421
(S)-N-[(3R,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-yl]-4-methylbenzenesulfinamide
CID 51353829
(2R,3S)-N-methoxy-N,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]pentanamide
CID 102085256
methyl (Z)-2-[(S)-[[(S)-(4-methylphenyl)sulfinyl]amino]-phenylmethyl]but-2-enoate
CID 10759809
methyl (Z)-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate
CID 100932410
ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]butanoate
CID 23256300
ethyl (3S)-3-[4-[(3-methylphenyl)methyl]phenyl]-3-[[(R)-(4-methylphenyl)sulfinyl]amino]propanoate
CID 142472232
4-methyl-N-[1-(methylamino)propan-2-yl]benzenesulfinamide
CID 142604028

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methylphenyl)sulfinylamino]-2-(2,4,5-trimethylcyclopenta-1,4-dien-1-yl)acetate?
The IUPAC name of ethyl 2-[(4-methylphenyl)sulfinylamino]-2-(2,4,5-trimethylcyclopenta-1,4-dien-1-yl)acetate (CID 122232481) is ethyl 2-[(4-methylphenyl)sulfinylamino]-2-(2,4,5-trimethylcyclopenta-1,4-dien-1-yl)acetate.
What is the SMILES notation for ethyl 2-[(4-methylphenyl)sulfinylamino]-2-(2,4,5-trimethylcyclopenta-1,4-dien-1-yl)acetate?
The canonical SMILES for ethyl 2-[(4-methylphenyl)sulfinylamino]-2-(2,4,5-trimethylcyclopenta-1,4-dien-1-yl)acetate is CCOC(=O)C(NS(=O)c1ccc(C)cc1)C1=C(C)CC(C)=C1C.
What is the InChIKey of ethyl 2-[(4-methylphenyl)sulfinylamino]-2-(2,4,5-trimethylcyclopenta-1,4-dien-1-yl)acetate?
The InChIKey is KTUUJVVKQJOGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-6-23-19(21)18(17-14(4)11-13(3)15(17)5)20-24(22)16-9-7-12(2)8-10-16/h7-10,18,20H,6,11H2,1-5H3.
What are the key properties of ethyl 2-[(4-methylphenyl)sulfinylamino]-2-(2,4,5-trimethylcyclopenta-1,4-dien-1-yl)acetate?
ethyl 2-[(4-methylphenyl)sulfinylamino]-2-(2,4,5-trimethylcyclopenta-1,4-dien-1-yl)acetate has a molecular weight of 347.48 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methylphenyl)sulfinylamino]-2-(2,4,5-trimethylcyclopenta-1,4-dien-1-yl)acetate is sourced from PubChem (CID 122232481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).