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

C20H29ClN4O4S — CID 121438074

IUPAC3-[4-chloro-3-[N-[2-(dimethylamino)ethyl]-S-methylsulfonimidoyl]-2-hydroxyanilino]-4-(pentan-3-ylamino)cyclobut-3-ene-1,2-dione
SMILESCCC(CC)Nc1c(Nc2ccc(Cl)c(S(C)(=O)=NCCN(C)C)c2O)c(=O)c1=O
InChIInChI=1S/C20H29ClN4O4S/c1-6-12(7-2)23-15-16(19(28)18(15)27)24-14-9-8-13(21)20(17(14)26)30(5,29)22-10-11-25(3)4/h8-9,12,23-24,26H,6-7,10-11H2,1-5H3
InChIKeyTUPIBJFQHPZPII-UHFFFAOYSA-N
MW457.00 g/mol
LogP3.00
Rot. Bonds10

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

3-[4-chloro-3-[N-[2-(dimethylamino)ethyl]-S-methylsulfonimidoyl]-2-hydroxyanilino]-4-(pentan-3-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 121438074) has the molecular formula C20H29ClN4O4S and a molecular weight of 457.00 g/mol. Its IUPAC name is 3-[4-chloro-3-[N-[2-(dimethylamino)ethyl]-S-methylsulfonimidoyl]-2-hydroxyanilino]-4-(pentan-3-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-chloro-3-[N-[2-(dimethylamino)ethyl]-S-methylsulfonimidoyl]-2-hydroxyanilino]-4-(pentan-3-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID121438074
Molecular FormulaC20H29ClN4O4S
Molecular Weight457.00 g/mol
Exact Mass456.16
IUPAC Name3-[4-chloro-3-[N-[2-(dimethylamino)ethyl]-S-methylsulfonimidoyl]-2-hydroxyanilino]-4-(pentan-3-ylamino)cyclobut-3-ene-1,2-dione
SMILESCCC(CC)Nc1c(Nc2ccc(Cl)c(S(C)(=O)=NCCN(C)C)c2O)c(=O)c1=O
InChIInChI=1S/C20H29ClN4O4S/c1-6-12(7-2)23-15-16(19(28)18(15)27)24-14-9-8-13(21)20(17(14)26)30(5,29)22-10-11-25(3)4/h8-9,12,23-24,26H,6-7,10-11H2,1-5H3
InChIKeyTUPIBJFQHPZPII-UHFFFAOYSA-N
XLogP3.00
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.00
LogP ≤ 53.00
H-Bond Donors ≤ 53
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-[1-(dimethylamino)ethyl]-S-methylsulfonimidoyl]-2-hydroxyanilino]-4-ethoxycyclobut-3-ene-1,2-dione
CID 137440236
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-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-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
[1-[2-chloro-5-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-4-hydroxy-3-[methoxy(methyl)sulfamoyl]phenyl]-2-hydroxyethyl]-trimethylazanium
CID 155059607
6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-phenylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
CID 44629059
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
6-chloro-3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
CID 44628982
3-(4-chloro-2-hydroxy-3-pyrrolidin-1-ylsulfonylanilino)-4-[1-[(2R,5R)-5-methyloxolan-2-yl]propylamino]cyclobut-3-ene-1,2-dione
CID 25112982
6-chloro-N-cyclopentyl-3-[[3,4-dioxo-2-[[(1R)-1-[(2R)-2,5,5-trimethyloxolan-2-yl]propyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzenesulfonamide
CID 130429266
3-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylanilino)-4-[[(1R)-1-[(2R,5R)-5-methyloxolan-2-yl]propyl]amino]cyclobut-3-ene-1,2-dione
CID 59327356

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[N-[2-(dimethylamino)ethyl]-S-methylsulfonimidoyl]-2-hydroxyanilino]-4-(pentan-3-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-chloro-3-[N-[2-(dimethylamino)ethyl]-S-methylsulfonimidoyl]-2-hydroxyanilino]-4-(pentan-3-ylamino)cyclobut-3-ene-1,2-dione (CID 121438074) is 3-[4-chloro-3-[N-[2-(dimethylamino)ethyl]-S-methylsulfonimidoyl]-2-hydroxyanilino]-4-(pentan-3-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-chloro-3-[N-[2-(dimethylamino)ethyl]-S-methylsulfonimidoyl]-2-hydroxyanilino]-4-(pentan-3-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-chloro-3-[N-[2-(dimethylamino)ethyl]-S-methylsulfonimidoyl]-2-hydroxyanilino]-4-(pentan-3-ylamino)cyclobut-3-ene-1,2-dione is CCC(CC)Nc1c(Nc2ccc(Cl)c(S(C)(=O)=NCCN(C)C)c2O)c(=O)c1=O.
What is the InChIKey of 3-[4-chloro-3-[N-[2-(dimethylamino)ethyl]-S-methylsulfonimidoyl]-2-hydroxyanilino]-4-(pentan-3-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is TUPIBJFQHPZPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN4O4S/c1-6-12(7-2)23-15-16(19(28)18(15)27)24-14-9-8-13(21)20(17(14)26)30(5,29)22-10-11-25(3)4/h8-9,12,23-24,26H,6-7,10-11H2,1-5H3.
What are the key properties of 3-[4-chloro-3-[N-[2-(dimethylamino)ethyl]-S-methylsulfonimidoyl]-2-hydroxyanilino]-4-(pentan-3-ylamino)cyclobut-3-ene-1,2-dione?
3-[4-chloro-3-[N-[2-(dimethylamino)ethyl]-S-methylsulfonimidoyl]-2-hydroxyanilino]-4-(pentan-3-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 457.00 g/mol, XLogP of 3.00, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-[N-[2-(dimethylamino)ethyl]-S-methylsulfonimidoyl]-2-hydroxyanilino]-4-(pentan-3-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 121438074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).