N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide

C13H16N2O5S — CID 110866984

IUPACN-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide
SMILESCS(=O)(=O)N1CCC(NC(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C13H16N2O5S/c1-21(17,18)15-5-4-10(7-15)14-13(16)9-2-3-11-12(6-9)20-8-19-11/h2-3,6,10H,4-5,7-8H2,1H3,(H,14,16)
InChIKeyLENUFNRAFMFPCW-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.18
Rot. Bonds3

About N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide

N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 110866984) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID110866984
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC NameN-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide
SMILESCS(=O)(=O)N1CCC(NC(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C13H16N2O5S/c1-21(17,18)15-5-4-10(7-15)14-13(16)9-2-3-11-12(6-9)20-8-19-11/h2-3,6,10H,4-5,7-8H2,1H3,(H,14,16)
InChIKeyLENUFNRAFMFPCW-UHFFFAOYSA-N
XLogP0.18
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-propan-2-ylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide
CID 51194544
4-bromo-N-(1-methylsulfonylpyrrolidin-3-yl)benzamide
CID 110871266
1-(1,3-benzodioxol-5-yl)-3-[(3R)-1-methylsulfonylpiperidin-3-yl]urea
CID 94779230
N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-sulfonamide
CID 110871310
methyl 4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carboxylate
CID 110821823
6-hydroxy-N-(1-methylsulfonylpiperidin-3-yl)-1,3-benzodioxole-5-carboxamide
CID 49081677
1,3-benzodioxol-5-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone
CID 91921413
N-[(3R)-pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 71645351
N-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 108557334
4-[(1-methylsulfonylpiperidin-3-yl)carbamoyl]benzoic acid
CID 119182615
4-amino-N-(1-methylsulfonylpiperidin-4-yl)benzamide;hydrochloride
CID 119699919
4-methyl-N-(1-methylsulfonylpiperidin-3-yl)benzamide
CID 47910179

Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide (CID 110866984) is N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide is CS(=O)(=O)N1CCC(NC(=O)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is LENUFNRAFMFPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-21(17,18)15-5-4-10(7-15)14-13(16)9-2-3-11-12(6-9)20-8-19-11/h2-3,6,10H,4-5,7-8H2,1H3,(H,14,16).
What are the key properties of N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide?
N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 312.35 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 110866984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).