2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide

C20H21BrN2O6S — CID 17446305

IUPAC2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C20H21BrN2O6S/c21-16-11-19-18(27-7-8-28-19)9-13(16)12-29-17-4-3-14(10-15(17)20(22)24)30(25,26)23-5-1-2-6-23/h3-4,9-11H,1-2,5-8,12H2,(H2,22,24)
InChIKeySAAHHNCMYQIRHV-UHFFFAOYSA-N
MW497.37 g/mol
LogP2.68
Rot. Bonds6

About 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide

2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 17446305) has the molecular formula C20H21BrN2O6S and a molecular weight of 497.37 g/mol. Its IUPAC name is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID17446305
Molecular FormulaC20H21BrN2O6S
Molecular Weight497.37 g/mol
Exact Mass496.03
IUPAC Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C20H21BrN2O6S/c21-16-11-19-18(27-7-8-28-19)9-13(16)12-29-17-4-3-14(10-15(17)20(22)24)30(25,26)23-5-1-2-6-23/h3-4,9-11H,1-2,5-8,12H2,(H2,22,24)
InChIKeySAAHHNCMYQIRHV-UHFFFAOYSA-N
XLogP2.68
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 171134249
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2-[(2-chloro-6-fluorophenyl)methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 7802215
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CID 25480854
2-[2-(2,5-dimethylphenoxy)ethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 30328873
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2-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 41029925
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 7595413
2-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55989056
2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 796412
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]aniline
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Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide (CID 17446305) is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide is NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is SAAHHNCMYQIRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O6S/c21-16-11-19-18(27-7-8-28-19)9-13(16)12-29-17-4-3-14(10-15(17)20(22)24)30(25,26)23-5-1-2-6-23/h3-4,9-11H,1-2,5-8,12H2,(H2,22,24).
What are the key properties of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide?
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 497.37 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 17446305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).