N-(6-acetyl-1,3-benzodioxol-5-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide

C19H21N3O6S — CID 22519008

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
SMILESCC(=O)c1cc2c(cc1NC(=O)c1cc(S(=O)(=O)N3CCCC3)cn1C)OCO2
InChIInChI=1S/C19H21N3O6S/c1-12(23)14-8-17-18(28-11-27-17)9-15(14)20-19(24)16-7-13(10-21(16)2)29(25,26)22-5-3-4-6-22/h7-10H,3-6,11H2,1-2H3,(H,20,24)
InChIKeyKFOUQDUSFWRGLG-UHFFFAOYSA-N
MW419.46 g/mol
LogP1.99
Rot. Bonds5

About N-(6-acetyl-1,3-benzodioxol-5-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide (PubChem CID 22519008) has the molecular formula C19H21N3O6S and a molecular weight of 419.46 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
PubChem CID22519008
Molecular FormulaC19H21N3O6S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
SMILESCC(=O)c1cc2c(cc1NC(=O)c1cc(S(=O)(=O)N3CCCC3)cn1C)OCO2
InChIInChI=1S/C19H21N3O6S/c1-12(23)14-8-17-18(28-11-27-17)9-15(14)20-19(24)16-7-13(10-21(16)2)29(25,26)22-5-3-4-6-22/h7-10H,3-6,11H2,1-2H3,(H,20,24)
InChIKeyKFOUQDUSFWRGLG-UHFFFAOYSA-N
XLogP1.99
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 34277486
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 1448342
1-methyl-4-piperidin-1-ylsulfonyl-N-(2-piperidin-1-ylsulfonylphenyl)pyrrole-2-carboxamide
CID 55919434
N-(3-acetamidophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 46409717
N-(3,5-dichlorophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55631483
N-(4-chlorophenyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 17399030
1-methyl-N-(1-methyl-2-oxo-3-pyridinyl)-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 75421055
N-(4-tert-butylphenyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 27873802
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(azepan-1-ylsulfonyl)anilino]acetamide
CID 25394504
N-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 24529336
N-(4-chloro-2-fluorophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53087240
N-tert-butyl-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 20969680

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide (CID 22519008) is N-(6-acetyl-1,3-benzodioxol-5-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide is CC(=O)c1cc2c(cc1NC(=O)c1cc(S(=O)(=O)N3CCCC3)cn1C)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?
The InChIKey is KFOUQDUSFWRGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S/c1-12(23)14-8-17-18(28-11-27-17)9-15(14)20-19(24)16-7-13(10-21(16)2)29(25,26)22-5-3-4-6-22/h7-10H,3-6,11H2,1-2H3,(H,20,24).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide is sourced from PubChem (CID 22519008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).