N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide

C21H24N2O6S — CID 3439338

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)NCC2COc3ccccc3O2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H24N2O6S/c1-27-19-9-8-15(12-20(19)30(25,26)23-10-4-5-11-23)21(24)22-13-16-14-28-17-6-2-3-7-18(17)29-16/h2-3,6-9,12,16H,4-5,10-11,13-14H2,1H3,(H,22,24)
InChIKeyLLNWQHSAXDAOSQ-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.05
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 3439338) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID3439338
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)NCC2COc3ccccc3O2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H24N2O6S/c1-27-19-9-8-15(12-20(19)30(25,26)23-10-4-5-11-23)21(24)22-13-16-14-28-17-6-2-3-7-18(17)29-16/h2-3,6-9,12,16H,4-5,10-11,13-14H2,1H3,(H,22,24)
InChIKeyLLNWQHSAXDAOSQ-UHFFFAOYSA-N
XLogP2.05
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 845157
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 41053021
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-3,4-dimethoxybenzamide
CID 51166778
3-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4,5-dimethoxybenzamide
CID 8759633
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
4-methoxy-3-morpholin-4-ylsulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 18892278
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-diethoxybenzamide
CID 8872749
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 100581717
3-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-ethoxybenzamide
CID 100583600
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethoxy-3-methylbenzamide
CID 86937944
4-methoxy-N-(piperidin-3-ylmethyl)-3-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 119462339
4-methoxy-N-[2-(methylamino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 120831442

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide (CID 3439338) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc(C(=O)NCC2COc3ccccc3O2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is LLNWQHSAXDAOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-27-19-9-8-15(12-20(19)30(25,26)23-10-4-5-11-23)21(24)22-13-16-14-28-17-6-2-3-7-18(17)29-16/h2-3,6-9,12,16H,4-5,10-11,13-14H2,1H3,(H,22,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 432.50 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 3439338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).