3-[4-[(2-ethylanilino)methyliminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide

C20H23N5O3S — CID 174313468

IUPAC3-[4-[(2-ethylanilino)methyliminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide
SMILESCCc1ccccc1NCN=Cc1c(C)[nH]n(-c2cccc(S(N)(=O)=O)c2)c1=O
InChIInChI=1S/C20H23N5O3S/c1-3-15-7-4-5-10-19(15)23-13-22-12-18-14(2)24-25(20(18)26)16-8-6-9-17(11-16)29(21,27)28/h4-12,23-24H,3,13H2,1-2H3,(H2,21,27,28)
InChIKeySNSAIAOFSOTWTR-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.17
Rot. Bonds7

About 3-[4-[(2-ethylanilino)methyliminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide

3-[4-[(2-ethylanilino)methyliminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide (PubChem CID 174313468) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 3-[4-[(2-ethylanilino)methyliminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[(2-ethylanilino)methyliminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide
PubChem CID174313468
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name3-[4-[(2-ethylanilino)methyliminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide
SMILESCCc1ccccc1NCN=Cc1c(C)[nH]n(-c2cccc(S(N)(=O)=O)c2)c1=O
InChIInChI=1S/C20H23N5O3S/c1-3-15-7-4-5-10-19(15)23-13-22-12-18-14(2)24-25(20(18)26)16-8-6-9-17(11-16)29(21,27)28/h4-12,23-24H,3,13H2,1-2H3,(H2,21,27,28)
InChIKeySNSAIAOFSOTWTR-UHFFFAOYSA-N
XLogP2.17
TPSA122.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-ethylanilino)methyliminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide?
The IUPAC name of 3-[4-[(2-ethylanilino)methyliminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide (CID 174313468) is 3-[4-[(2-ethylanilino)methyliminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-[4-[(2-ethylanilino)methyliminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide?
The canonical SMILES for 3-[4-[(2-ethylanilino)methyliminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide is CCc1ccccc1NCN=Cc1c(C)[nH]n(-c2cccc(S(N)(=O)=O)c2)c1=O.
What is the InChIKey of 3-[4-[(2-ethylanilino)methyliminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide?
The InChIKey is SNSAIAOFSOTWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-3-15-7-4-5-10-19(15)23-13-22-12-18-14(2)24-25(20(18)26)16-8-6-9-17(11-16)29(21,27)28/h4-12,23-24H,3,13H2,1-2H3,(H2,21,27,28).
What are the key properties of 3-[4-[(2-ethylanilino)methyliminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide?
3-[4-[(2-ethylanilino)methyliminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide has a molecular weight of 413.50 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-ethylanilino)methyliminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 174313468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).