N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylsulfonylpyrrolidine-2-carboxamide

C14H17BrN2O5S — CID 18093578

IUPACN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCCC1C(=O)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H17BrN2O5S/c1-23(19,20)17-4-2-3-11(17)14(18)16-10-8-13-12(7-9(10)15)21-5-6-22-13/h7-8,11H,2-6H2,1H3,(H,16,18)
InChIKeyHKJMJIRQVHMOLT-UHFFFAOYSA-N
MW405.27 g/mol
LogP1.58
Rot. Bonds3

About N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylsulfonylpyrrolidine-2-carboxamide

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 18093578) has the molecular formula C14H17BrN2O5S and a molecular weight of 405.27 g/mol. Its IUPAC name is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID18093578
Molecular FormulaC14H17BrN2O5S
Molecular Weight405.27 g/mol
Exact Mass404.00
IUPAC NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCCC1C(=O)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H17BrN2O5S/c1-23(19,20)17-4-2-3-11(17)14(18)16-10-8-13-12(7-9(10)15)21-5-6-22-13/h7-8,11H,2-6H2,1H3,(H,16,18)
InChIKeyHKJMJIRQVHMOLT-UHFFFAOYSA-N
XLogP1.58
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(3,5-dimethylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 40853891
(2S)-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 39820268
N-(2-methylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 45153692
(2R)-N-(4-bromo-2-fluorophenyl)-1-methylsulfonylpiperidine-2-carboxamide
CID 31407732
methyl 3-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate
CID 43408259
(2S)-N-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 99805629
N-(2,3-dichlorophenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 51240591
(2S)-N-[2-[(2S)-2-[(4-bromophenyl)carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 139191952
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)azepane-2-carboxamide
CID 64561845
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 39892035
(2S)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-methylsulfonylpiperidine-2-carboxamide
CID 94210182
(2R)-N-(4-acetylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 27444312

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylsulfonylpyrrolidine-2-carboxamide (CID 18093578) is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylsulfonylpyrrolidine-2-carboxamide is CS(=O)(=O)N1CCCC1C(=O)Nc1cc2c(cc1Br)OCCO2.
What is the InChIKey of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is HKJMJIRQVHMOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O5S/c1-23(19,20)17-4-2-3-11(17)14(18)16-10-8-13-12(7-9(10)15)21-5-6-22-13/h7-8,11H,2-6H2,1H3,(H,16,18).
What are the key properties of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylsulfonylpyrrolidine-2-carboxamide?
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 405.27 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 18093578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).