N-(3-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide

C21H22N2O6S — CID 4839984

IUPACN-(3-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C21H22N2O6S/c1-14(24)15-4-2-5-16(12-15)22-21(25)18-6-3-9-23(18)30(26,27)17-7-8-19-20(13-17)29-11-10-28-19/h2,4-5,7-8,12-13,18H,3,6,9-11H2,1H3,(H,22,25)
InChIKeyDWAGPIYXKNBMNW-UHFFFAOYSA-N
MW430.48 g/mol
LogP2.45
Rot. Bonds5

About N-(3-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide

N-(3-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide (PubChem CID 4839984) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is N-(3-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
PubChem CID4839984
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC NameN-(3-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C21H22N2O6S/c1-14(24)15-4-2-5-16(12-15)22-21(25)18-6-3-9-23(18)30(26,27)17-7-8-19-20(13-17)29-11-10-28-19/h2,4-5,7-8,12-13,18H,3,6,9-11H2,1H3,(H,22,25)
InChIKeyDWAGPIYXKNBMNW-UHFFFAOYSA-N
XLogP2.45
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-acetamidophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 24619600
N-(3-acetylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827874
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-phenylazetidine-2-carboxamide
CID 86776166
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 25483977
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 24619763
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide
CID 2440835
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-2-carboxamide
CID 75412759
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2-carboxamide
CID 24620073
(2R)-1-(4-chlorophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-2-carboxamide
CID 92887723
(2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 30476789
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide
CID 51711056
methyl 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93065157

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(3-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide (CID 4839984) is N-(3-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(3-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(3-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide is CC(=O)c1cccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of N-(3-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide?
The InChIKey is DWAGPIYXKNBMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-14(24)15-4-2-5-16(12-15)22-21(25)18-6-3-9-23(18)30(26,27)17-7-8-19-20(13-17)29-11-10-28-19/h2,4-5,7-8,12-13,18H,3,6,9-11H2,1H3,(H,22,25).
What are the key properties of N-(3-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide?
N-(3-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide has a molecular weight of 430.48 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 4839984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).