N-[1-(1,3-benzodioxol-5-yl)-2-[1-(5-methyl-1,2-oxazol-3-yl)-5-oxo-2H-pyrrol-3-yl]ethyl]-4-methylbenzenesulfonamide

C24H23N3O6S — CID 101240196

IUPACN-[1-(1,3-benzodioxol-5-yl)-2-[1-(5-methyl-1,2-oxazol-3-yl)-5-oxo-2H-pyrrol-3-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CC2=CC(=O)N(c3cc(C)on3)C2)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H23N3O6S/c1-15-3-6-19(7-4-15)34(29,30)26-20(18-5-8-21-22(12-18)32-14-31-21)10-17-11-24(28)27(13-17)23-9-16(2)33-25-23/h3-9,11-12,20,26H,10,13-14H2,1-2H3
InChIKeyZBAFMYANILBNNC-UHFFFAOYSA-N
MW481.53 g/mol
LogP3.40
Rot. Bonds7

About N-[1-(1,3-benzodioxol-5-yl)-2-[1-(5-methyl-1,2-oxazol-3-yl)-5-oxo-2H-pyrrol-3-yl]ethyl]-4-methylbenzenesulfonamide

N-[1-(1,3-benzodioxol-5-yl)-2-[1-(5-methyl-1,2-oxazol-3-yl)-5-oxo-2H-pyrrol-3-yl]ethyl]-4-methylbenzenesulfonamide (PubChem CID 101240196) has the molecular formula C24H23N3O6S and a molecular weight of 481.53 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)-2-[1-(5-methyl-1,2-oxazol-3-yl)-5-oxo-2H-pyrrol-3-yl]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)-2-[1-(5-methyl-1,2-oxazol-3-yl)-5-oxo-2H-pyrrol-3-yl]ethyl]-4-methylbenzenesulfonamide
PubChem CID101240196
Molecular FormulaC24H23N3O6S
Molecular Weight481.53 g/mol
Exact Mass481.13
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)-2-[1-(5-methyl-1,2-oxazol-3-yl)-5-oxo-2H-pyrrol-3-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CC2=CC(=O)N(c3cc(C)on3)C2)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H23N3O6S/c1-15-3-6-19(7-4-15)34(29,30)26-20(18-5-8-21-22(12-18)32-14-31-21)10-17-11-24(28)27(13-17)23-9-16(2)33-25-23/h3-9,11-12,20,26H,10,13-14H2,1-2H3
InChIKeyZBAFMYANILBNNC-UHFFFAOYSA-N
XLogP3.40
TPSA110.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1,1-bis(1,3-benzodioxol-5-yl)-4-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 102467572
N-[(S)-1,3-benzodioxol-5-yl(furan-2-yl)methyl]-4-methylbenzenesulfonamide
CID 134950960
N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43001317
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 55483478
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethylbenzenesulfonamide
CID 27516973
1-(1,3-benzodioxol-5-yl)-N-methyl-2-(4-methylphenyl)ethanamine
CID 61064188
N-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-(6-bromo-2-pyridinyl)propyl]-4-methylbenzenesulfonamide
CID 102389637
N-[1-(1,3-benzodioxol-5-yl)ethyl]ethanesulfonamide
CID 22773282
1-(1,3-benzodioxol-5-yl)-N-methyl-2-propan-2-ylsulfonylethanamine
CID 64674417
benzyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 139746707
1-(1,3-benzodioxol-5-yl)-4-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]butan-1-ol
CID 134848959
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylethyl]benzenesulfonamide
CID 56728493

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-2-[1-(5-methyl-1,2-oxazol-3-yl)-5-oxo-2H-pyrrol-3-yl]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-2-[1-(5-methyl-1,2-oxazol-3-yl)-5-oxo-2H-pyrrol-3-yl]ethyl]-4-methylbenzenesulfonamide (CID 101240196) is N-[1-(1,3-benzodioxol-5-yl)-2-[1-(5-methyl-1,2-oxazol-3-yl)-5-oxo-2H-pyrrol-3-yl]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)-2-[1-(5-methyl-1,2-oxazol-3-yl)-5-oxo-2H-pyrrol-3-yl]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)-2-[1-(5-methyl-1,2-oxazol-3-yl)-5-oxo-2H-pyrrol-3-yl]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(CC2=CC(=O)N(c3cc(C)on3)C2)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)-2-[1-(5-methyl-1,2-oxazol-3-yl)-5-oxo-2H-pyrrol-3-yl]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is ZBAFMYANILBNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6S/c1-15-3-6-19(7-4-15)34(29,30)26-20(18-5-8-21-22(12-18)32-14-31-21)10-17-11-24(28)27(13-17)23-9-16(2)33-25-23/h3-9,11-12,20,26H,10,13-14H2,1-2H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)-2-[1-(5-methyl-1,2-oxazol-3-yl)-5-oxo-2H-pyrrol-3-yl]ethyl]-4-methylbenzenesulfonamide?
N-[1-(1,3-benzodioxol-5-yl)-2-[1-(5-methyl-1,2-oxazol-3-yl)-5-oxo-2H-pyrrol-3-yl]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 481.53 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)-2-[1-(5-methyl-1,2-oxazol-3-yl)-5-oxo-2H-pyrrol-3-yl]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 101240196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).