3-[4-chloro-3-[N-[1-(dimethylamino)ethyl]-S-methylsulfonimidoyl]-2-hydroxyanilino]-4-ethoxycyclobut-3-ene-1,2-dione

C17H22ClN3O5S — CID 137440236

IUPAC3-[4-chloro-3-[N-[1-(dimethylamino)ethyl]-S-methylsulfonimidoyl]-2-hydroxyanilino]-4-ethoxycyclobut-3-ene-1,2-dione
SMILESCCOc1c(Nc2ccc(Cl)c(S(C)(=O)=NC(C)N(C)C)c2O)c(=O)c1=O
InChIInChI=1S/C17H22ClN3O5S/c1-6-26-16-12(14(23)15(16)24)19-11-8-7-10(18)17(13(11)22)27(5,25)20-9(2)21(3)4/h7-9,19,22H,6H2,1-5H3
InChIKeyFUGGAMALQYWVFQ-UHFFFAOYSA-N
MW415.90 g/mol
LogP2.15
Rot. Bonds7

About 3-[4-chloro-3-[N-[1-(dimethylamino)ethyl]-S-methylsulfonimidoyl]-2-hydroxyanilino]-4-ethoxycyclobut-3-ene-1,2-dione

3-[4-chloro-3-[N-[1-(dimethylamino)ethyl]-S-methylsulfonimidoyl]-2-hydroxyanilino]-4-ethoxycyclobut-3-ene-1,2-dione (PubChem CID 137440236) has the molecular formula C17H22ClN3O5S and a molecular weight of 415.90 g/mol. Its IUPAC name is 3-[4-chloro-3-[N-[1-(dimethylamino)ethyl]-S-methylsulfonimidoyl]-2-hydroxyanilino]-4-ethoxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-chloro-3-[N-[1-(dimethylamino)ethyl]-S-methylsulfonimidoyl]-2-hydroxyanilino]-4-ethoxycyclobut-3-ene-1,2-dione
PubChem CID137440236
Molecular FormulaC17H22ClN3O5S
Molecular Weight415.90 g/mol
Exact Mass415.10
IUPAC Name3-[4-chloro-3-[N-[1-(dimethylamino)ethyl]-S-methylsulfonimidoyl]-2-hydroxyanilino]-4-ethoxycyclobut-3-ene-1,2-dione
SMILESCCOc1c(Nc2ccc(Cl)c(S(C)(=O)=NC(C)N(C)C)c2O)c(=O)c1=O
InChIInChI=1S/C17H22ClN3O5S/c1-6-26-16-12(14(23)15(16)24)19-11-8-7-10(18)17(13(11)22)27(5,25)20-9(2)21(3)4/h7-9,19,22H,6H2,1-5H3
InChIKeyFUGGAMALQYWVFQ-UHFFFAOYSA-N
XLogP2.15
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[4-chloro-3-[N-[2-(dimethylamino)ethyl]-S-methylsulfonimidoyl]-2-hydroxyanilino]-4-(pentan-3-ylamino)cyclobut-3-ene-1,2-dione
CID 121438074
6-chloro-3-[[2-(1,3-dimethoxypropan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
CID 59178032
6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-phenylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
CID 44629059
3-ethoxy-4-(2-hydroxy-3-propanoylanilino)cyclobut-3-ene-1,2-dione
CID 58418578
6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-pyrazin-2-ylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
CID 44629288
6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[1-(6-methyl-2-pyridinyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide
CID 44628210
3-ethoxy-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione
CID 22238504
6-chloro-N-ethyl-2-hydroxy-N-methyl-3-[[2-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide
CID 59327349
6-chloro-2-hydroxy-N-methoxy-N-methyl-3-[[2-[3-(methylideneamino)hepta-3,5-dien-2-ylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide
CID 90738877
3-ethoxy-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 10680319
6-chloro-3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
CID 137479548
3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 58917006

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[N-[1-(dimethylamino)ethyl]-S-methylsulfonimidoyl]-2-hydroxyanilino]-4-ethoxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-chloro-3-[N-[1-(dimethylamino)ethyl]-S-methylsulfonimidoyl]-2-hydroxyanilino]-4-ethoxycyclobut-3-ene-1,2-dione (CID 137440236) is 3-[4-chloro-3-[N-[1-(dimethylamino)ethyl]-S-methylsulfonimidoyl]-2-hydroxyanilino]-4-ethoxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-chloro-3-[N-[1-(dimethylamino)ethyl]-S-methylsulfonimidoyl]-2-hydroxyanilino]-4-ethoxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-chloro-3-[N-[1-(dimethylamino)ethyl]-S-methylsulfonimidoyl]-2-hydroxyanilino]-4-ethoxycyclobut-3-ene-1,2-dione is CCOc1c(Nc2ccc(Cl)c(S(C)(=O)=NC(C)N(C)C)c2O)c(=O)c1=O.
What is the InChIKey of 3-[4-chloro-3-[N-[1-(dimethylamino)ethyl]-S-methylsulfonimidoyl]-2-hydroxyanilino]-4-ethoxycyclobut-3-ene-1,2-dione?
The InChIKey is FUGGAMALQYWVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O5S/c1-6-26-16-12(14(23)15(16)24)19-11-8-7-10(18)17(13(11)22)27(5,25)20-9(2)21(3)4/h7-9,19,22H,6H2,1-5H3.
What are the key properties of 3-[4-chloro-3-[N-[1-(dimethylamino)ethyl]-S-methylsulfonimidoyl]-2-hydroxyanilino]-4-ethoxycyclobut-3-ene-1,2-dione?
3-[4-chloro-3-[N-[1-(dimethylamino)ethyl]-S-methylsulfonimidoyl]-2-hydroxyanilino]-4-ethoxycyclobut-3-ene-1,2-dione has a molecular weight of 415.90 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-[N-[1-(dimethylamino)ethyl]-S-methylsulfonimidoyl]-2-hydroxyanilino]-4-ethoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 137440236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).