N'-(4-ethoxyphenyl)sulfonyl-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide

C21H23N3O4S — CID 7940958

IUPACN'-(4-ethoxyphenyl)sulfonyl-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
SMILESCCOc1ccc(S(=O)(=O)NNC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1
InChIInChI=1S/C21H23N3O4S/c1-4-28-18-10-12-19(13-11-18)29(26,27)23-22-21(25)20-14-15(2)24(16(20)3)17-8-6-5-7-9-17/h5-14,23H,4H2,1-3H3,(H,22,25)
InChIKeyJXXKSAYVAPIERU-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.12
Rot. Bonds7

About N'-(4-ethoxyphenyl)sulfonyl-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide

N'-(4-ethoxyphenyl)sulfonyl-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide (PubChem CID 7940958) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is N'-(4-ethoxyphenyl)sulfonyl-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide.

Molecular Properties

Compound NameN'-(4-ethoxyphenyl)sulfonyl-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
PubChem CID7940958
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN'-(4-ethoxyphenyl)sulfonyl-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
SMILESCCOc1ccc(S(=O)(=O)NNC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1
InChIInChI=1S/C21H23N3O4S/c1-4-28-18-10-12-19(13-11-18)29(26,27)23-22-21(25)20-14-15(2)24(16(20)3)17-8-6-5-7-9-17/h5-14,23H,4H2,1-3H3,(H,22,25)
InChIKeyJXXKSAYVAPIERU-UHFFFAOYSA-N
XLogP3.12
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(3-chloro-4-fluorophenyl)sulfonyl-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
CID 26980835
N'-(2-ethoxybenzoyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
CID 27683540
N-(2,5-diethoxyphenyl)-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 34741571
1-(4-ethoxyphenyl)-2,5-dimethyl-N-phosphonatopyrrole-3-carboxamide
CID 7689761
2,5-dimethyl-N'-(4-phenoxybutanoyl)-1-phenylpyrrole-3-carbohydrazide
CID 40713988
2,5-dimethyl-1-phenyl-N'-[(E)-2-phenylethenyl]sulfonylpyrrole-3-carbohydrazide
CID 8505015
N'-(4-ethoxyphenyl)sulfonyl-2-phenylacetohydrazide
CID 7974595
2,5-dimethyl-N'-(3-methylquinolin-8-yl)sulfonyl-1-phenylpyrrole-3-carbohydrazide
CID 31046524
N'-(4-ethoxyphenyl)sulfonyl-2-phenylsulfanylacetohydrazide
CID 7478638
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-ethoxyphenoxy)ethanone
CID 110656317
N-[2-(4-methoxyphenoxy)ethyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 6736808
N-[2-[2-(4-ethoxyphenyl)sulfonylhydrazinyl]-2-oxoethyl]benzamide
CID 9244251

Frequently Asked Questions

What is the IUPAC name of N'-(4-ethoxyphenyl)sulfonyl-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide?
The IUPAC name of N'-(4-ethoxyphenyl)sulfonyl-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide (CID 7940958) is N'-(4-ethoxyphenyl)sulfonyl-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide.
What is the SMILES notation for N'-(4-ethoxyphenyl)sulfonyl-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide?
The canonical SMILES for N'-(4-ethoxyphenyl)sulfonyl-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide is CCOc1ccc(S(=O)(=O)NNC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1.
What is the InChIKey of N'-(4-ethoxyphenyl)sulfonyl-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide?
The InChIKey is JXXKSAYVAPIERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-4-28-18-10-12-19(13-11-18)29(26,27)23-22-21(25)20-14-15(2)24(16(20)3)17-8-6-5-7-9-17/h5-14,23H,4H2,1-3H3,(H,22,25).
What are the key properties of N'-(4-ethoxyphenyl)sulfonyl-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide?
N'-(4-ethoxyphenyl)sulfonyl-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide has a molecular weight of 413.50 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-ethoxyphenyl)sulfonyl-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide is sourced from PubChem (CID 7940958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).