N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide;2-ethylaniline

C31H39N5O3S — CID 135601287

IUPACN,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide;2-ethylaniline
SMILESCCc1ccccc1/N=C/c1c(C)[nH]n(-c2ccc(S(=O)(=O)N(CC)CC)cc2)c1=O.CCc1ccccc1N
InChIInChI=1S/C23H28N4O3S.C8H11N/c1-5-18-10-8-9-11-22(18)24-16-21-17(4)25-27(23(21)28)19-12-14-20(15-13-19)31(29,30)26(6-2)7-3;1-2-7-5-3-4-6-8(7)9/h8-16,25H,5-7H2,1-4H3;3-6H,2,9H2,1H3/b24-16+;
InChIKeyRMVVJGHJYOEORU-RSOFWHLMSA-N
MW561.75 g/mol
LogP5.65
Rot. Bonds9

About N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide;2-ethylaniline

N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide;2-ethylaniline (PubChem CID 135601287) has the molecular formula C31H39N5O3S and a molecular weight of 561.75 g/mol. Its IUPAC name is N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide;2-ethylaniline.

Molecular Properties

Compound NameN,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide;2-ethylaniline
PubChem CID135601287
Molecular FormulaC31H39N5O3S
Molecular Weight561.75 g/mol
Exact Mass561.28
IUPAC NameN,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide;2-ethylaniline
SMILESCCc1ccccc1/N=C/c1c(C)[nH]n(-c2ccc(S(=O)(=O)N(CC)CC)cc2)c1=O.CCc1ccccc1N
InChIInChI=1S/C23H28N4O3S.C8H11N/c1-5-18-10-8-9-11-22(18)24-16-21-17(4)25-27(23(21)28)19-12-14-20(15-13-19)31(29,30)26(6-2)7-3;1-2-7-5-3-4-6-8(7)9/h8-16,25H,5-7H2,1-4H3;3-6H,2,9H2,1H3/b24-16+;
InChIKeyRMVVJGHJYOEORU-RSOFWHLMSA-N
XLogP5.65
TPSA113.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.75
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide
CID 135601269
4-[(2-chlorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 687874
2-[4-[(2-ethylphenyl)iminomethyl]-2-[4-(methanesulfonamido)phenyl]-3-oxo-1H-pyrazol-5-yl]acetic acid
CID 135849531
5-methyl-2-(4-methylphenyl)-4-[(2-methylsulfanylphenyl)iminomethyl]-1H-pyrazol-3-one
CID 3463465
4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170525094
2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170524683
5-methyl-2-(4-methylphenyl)-4-[(4-nitrophenyl)iminomethyl]-1H-pyrazol-3-one
CID 2856783
4-[(dimethylhydrazinylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 867753
4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonamide
CID 71761640
2-[3-hydroxy-2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl]acetaldehyde
CID 170524856
2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5-phenylbenzoic acid
CID 170525097
3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-phenylbenzenesulfonamide
CID 1104332

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide;2-ethylaniline?
The IUPAC name of N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide;2-ethylaniline (CID 135601287) is N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide;2-ethylaniline.
What is the SMILES notation for N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide;2-ethylaniline?
The canonical SMILES for N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide;2-ethylaniline is CCc1ccccc1/N=C/c1c(C)[nH]n(-c2ccc(S(=O)(=O)N(CC)CC)cc2)c1=O.CCc1ccccc1N.
What is the InChIKey of N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide;2-ethylaniline?
The InChIKey is RMVVJGHJYOEORU-RSOFWHLMSA-N. The full InChI is InChI=1S/C23H28N4O3S.C8H11N/c1-5-18-10-8-9-11-22(18)24-16-21-17(4)25-27(23(21)28)19-12-14-20(15-13-19)31(29,30)26(6-2)7-3;1-2-7-5-3-4-6-8(7)9/h8-16,25H,5-7H2,1-4H3;3-6H,2,9H2,1H3/b24-16+;.
What are the key properties of N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide;2-ethylaniline?
N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide;2-ethylaniline has a molecular weight of 561.75 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide;2-ethylaniline is sourced from PubChem (CID 135601287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).