4-[[(Z)-[1-(3,4-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-N,N-diethylbenzenesulfonamide

C23H28N4O3S — CID 2253665

IUPAC4-[[(Z)-[1-(3,4-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-N,N-diethylbenzenesulfonamide
SMILESC=c1[nH]n(-c2ccc(C)c(C)c2)c(=O)/c1=C\Nc1ccc(S(=O)(=O)N(CC)CC)cc1
InChIInChI=1S/C23H28N4O3S/c1-6-26(7-2)31(29,30)21-12-9-19(10-13-21)24-15-22-18(5)25-27(23(22)28)20-11-8-16(3)17(4)14-20/h8-15,24-25H,5-7H2,1-4H3/b22-15-
InChIKeySRYAYVXQRQQSDI-JCMHNJIXSA-N
MW440.57 g/mol
LogP2.07
Rot. Bonds7

About 4-[[(Z)-[1-(3,4-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-N,N-diethylbenzenesulfonamide

4-[[(Z)-[1-(3,4-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-N,N-diethylbenzenesulfonamide (PubChem CID 2253665) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-[[(Z)-[1-(3,4-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(Z)-[1-(3,4-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-N,N-diethylbenzenesulfonamide
PubChem CID2253665
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name4-[[(Z)-[1-(3,4-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-N,N-diethylbenzenesulfonamide
SMILESC=c1[nH]n(-c2ccc(C)c(C)c2)c(=O)/c1=C\Nc1ccc(S(=O)(=O)N(CC)CC)cc1
InChIInChI=1S/C23H28N4O3S/c1-6-26(7-2)31(29,30)21-12-9-19(10-13-21)24-15-22-18(5)25-27(23(22)28)20-11-8-16(3)17(4)14-20/h8-15,24-25H,5-7H2,1-4H3/b22-15-
InChIKeySRYAYVXQRQQSDI-JCMHNJIXSA-N
XLogP2.07
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[1-(3,4-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methylamino]-N,N-dimethylbenzamide
CID 4749633
N-[4-(diethylsulfamoyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 2696950
2-(3,4-dimethylphenyl)-5-methylidene-4-[(4-nitrophenyl)methylidene]pyrazolidin-3-one
CID 3325750
3-[[3-methylidene-1-(4-methylphenyl)-5-oxopyrazolidin-4-ylidene]methylamino]benzoic acid
CID 4621387
(4E)-2-(3,4-dimethylphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-5-methylidenepyrazolidin-3-one
CID 2262584
(2R)-N-[4-(diethylsulfamoyl)phenyl]-2-(3,4-dimethylphenoxy)propanamide
CID 40768898
N-(4-bromophenyl)-4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 4091942
N-[4-(diethylsulfamoyl)phenyl]-4-fluoro-3-methylbenzenesulfonamide
CID 100694437
N,N-diethyl-3-(methanesulfonamido)-4-methylbenzenesulfonamide
CID 167869389
N-[4-(diethylsulfamoyl)phenyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 100528166
4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(4-ethoxyphenyl)benzenesulfonamide
CID 135628535
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 4854094

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-[1-(3,4-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[[(Z)-[1-(3,4-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-N,N-diethylbenzenesulfonamide (CID 2253665) is 4-[[(Z)-[1-(3,4-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[[(Z)-[1-(3,4-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[[(Z)-[1-(3,4-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-N,N-diethylbenzenesulfonamide is C=c1[nH]n(-c2ccc(C)c(C)c2)c(=O)/c1=C\Nc1ccc(S(=O)(=O)N(CC)CC)cc1.
What is the InChIKey of 4-[[(Z)-[1-(3,4-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-N,N-diethylbenzenesulfonamide?
The InChIKey is SRYAYVXQRQQSDI-JCMHNJIXSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-6-26(7-2)31(29,30)21-12-9-19(10-13-21)24-15-22-18(5)25-27(23(22)28)20-11-8-16(3)17(4)14-20/h8-15,24-25H,5-7H2,1-4H3/b22-15-.
What are the key properties of 4-[[(Z)-[1-(3,4-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-N,N-diethylbenzenesulfonamide?
4-[[(Z)-[1-(3,4-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-N,N-diethylbenzenesulfonamide has a molecular weight of 440.57 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-[1-(3,4-dimethylphenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 2253665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).