3-(benzylamino)-4-[4-chloro-3-(dimethylaminosulfanyl)-2-hydroxyanilino]cyclobut-3-ene-1,2-dione;cyclobutane

C23H26ClN3O3S — CID 142531857

IUPAC3-(benzylamino)-4-[4-chloro-3-(dimethylaminosulfanyl)-2-hydroxyanilino]cyclobut-3-ene-1,2-dione;cyclobutane
SMILESC1CCC1.CN(C)Sc1c(Cl)ccc(Nc2c(NCc3ccccc3)c(=O)c2=O)c1O
InChIInChI=1S/C19H18ClN3O3S.C4H8/c1-23(2)27-19-12(20)8-9-13(16(19)24)22-15-14(17(25)18(15)26)21-10-11-6-4-3-5-7-11;1-2-4-3-1/h3-9,21-22,24H,10H2,1-2H3;1-4H2
InChIKeySXZLDAHOMHUDDL-UHFFFAOYSA-N
MW460.00 g/mol
LogP5.13
Rot. Bonds7

About 3-(benzylamino)-4-[4-chloro-3-(dimethylaminosulfanyl)-2-hydroxyanilino]cyclobut-3-ene-1,2-dione;cyclobutane

3-(benzylamino)-4-[4-chloro-3-(dimethylaminosulfanyl)-2-hydroxyanilino]cyclobut-3-ene-1,2-dione;cyclobutane (PubChem CID 142531857) has the molecular formula C23H26ClN3O3S and a molecular weight of 460.00 g/mol. Its IUPAC name is 3-(benzylamino)-4-[4-chloro-3-(dimethylaminosulfanyl)-2-hydroxyanilino]cyclobut-3-ene-1,2-dione;cyclobutane.

Molecular Properties

Compound Name3-(benzylamino)-4-[4-chloro-3-(dimethylaminosulfanyl)-2-hydroxyanilino]cyclobut-3-ene-1,2-dione;cyclobutane
PubChem CID142531857
Molecular FormulaC23H26ClN3O3S
Molecular Weight460.00 g/mol
Exact Mass459.14
IUPAC Name3-(benzylamino)-4-[4-chloro-3-(dimethylaminosulfanyl)-2-hydroxyanilino]cyclobut-3-ene-1,2-dione;cyclobutane
SMILESC1CCC1.CN(C)Sc1c(Cl)ccc(Nc2c(NCc3ccccc3)c(=O)c2=O)c1O
InChIInChI=1S/C19H18ClN3O3S.C4H8/c1-23(2)27-19-12(20)8-9-13(16(19)24)22-15-14(17(25)18(15)26)21-10-11-6-4-3-5-7-11;1-2-4-3-1/h3-9,21-22,24H,10H2,1-2H3;1-4H2
InChIKeySXZLDAHOMHUDDL-UHFFFAOYSA-N
XLogP5.13
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.00
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzamide;ethane
CID 142180304
[3-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxybenzoyl]-dimethylazanium
CID 163604763
3-(benzylamino)-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione;ethane;methanol
CID 142180643
6-chloro-3-[[3,4-dioxo-2-[(1-phenylcyclopentyl)amino]cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
CID 137479511
3-(benzylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione;ethane
CID 145166607
ethane;3-[[2-[(3-fluorophenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142180167
3-(benzylamino)-4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]anilino]cyclobut-3-ene-1,2-dione
CID 142857004
2-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-phenylpropanoic acid
CID 22116200
3-[[5-(benzylamino)-1,2-dimethyl-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142262465
3-[4-chloro-3-[ethyl(methoxy)amino]sulfanyl-2-hydroxyanilino]-4-[[(4Z,6Z)-4-(methylideneamino)octa-4,6-dien-3-yl]amino]cyclobut-3-ene-1,2-dione
CID 143936815
3-[4-chloro-3-[ethyl(methoxy)amino]sulfanyl-2-hydroxyanilino]-4-[[(3R,4Z,6Z)-4-(methylideneamino)octa-4,6-dien-3-yl]amino]cyclobut-3-ene-1,2-dione
CID 143936781
6-chloro-3-[[3,4-dioxo-2-[[(1R)-1-phenylethyl]amino]cyclobuten-1-yl]amino]-2-hydroxy-N-methoxy-N-methylbenzenesulfonamide
CID 44629059

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-4-[4-chloro-3-(dimethylaminosulfanyl)-2-hydroxyanilino]cyclobut-3-ene-1,2-dione;cyclobutane?
The IUPAC name of 3-(benzylamino)-4-[4-chloro-3-(dimethylaminosulfanyl)-2-hydroxyanilino]cyclobut-3-ene-1,2-dione;cyclobutane (CID 142531857) is 3-(benzylamino)-4-[4-chloro-3-(dimethylaminosulfanyl)-2-hydroxyanilino]cyclobut-3-ene-1,2-dione;cyclobutane.
What is the SMILES notation for 3-(benzylamino)-4-[4-chloro-3-(dimethylaminosulfanyl)-2-hydroxyanilino]cyclobut-3-ene-1,2-dione;cyclobutane?
The canonical SMILES for 3-(benzylamino)-4-[4-chloro-3-(dimethylaminosulfanyl)-2-hydroxyanilino]cyclobut-3-ene-1,2-dione;cyclobutane is C1CCC1.CN(C)Sc1c(Cl)ccc(Nc2c(NCc3ccccc3)c(=O)c2=O)c1O.
What is the InChIKey of 3-(benzylamino)-4-[4-chloro-3-(dimethylaminosulfanyl)-2-hydroxyanilino]cyclobut-3-ene-1,2-dione;cyclobutane?
The InChIKey is SXZLDAHOMHUDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S.C4H8/c1-23(2)27-19-12(20)8-9-13(16(19)24)22-15-14(17(25)18(15)26)21-10-11-6-4-3-5-7-11;1-2-4-3-1/h3-9,21-22,24H,10H2,1-2H3;1-4H2.
What are the key properties of 3-(benzylamino)-4-[4-chloro-3-(dimethylaminosulfanyl)-2-hydroxyanilino]cyclobut-3-ene-1,2-dione;cyclobutane?
3-(benzylamino)-4-[4-chloro-3-(dimethylaminosulfanyl)-2-hydroxyanilino]cyclobut-3-ene-1,2-dione;cyclobutane has a molecular weight of 460.00 g/mol, XLogP of 5.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-4-[4-chloro-3-(dimethylaminosulfanyl)-2-hydroxyanilino]cyclobut-3-ene-1,2-dione;cyclobutane is sourced from PubChem (CID 142531857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).