4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide

C21H24N2O5S — CID 25492943

IUPAC4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide
SMILESCNC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C21H24N2O5S/c1-22-21(24)15-5-8-17(9-6-15)29(25,26)23-11-2-4-18(23)16-7-10-19-20(14-16)28-13-3-12-27-19/h5-10,14,18H,2-4,11-13H2,1H3,(H,22,24)/t18-/m1/s1
InChIKeyOAQWAMNJLVYNSR-GOSISDBHSA-N
MW416.50 g/mol
LogP2.73
Rot. Bonds4

About 4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide

4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide (PubChem CID 25492943) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide.

Molecular Properties

Compound Name4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide
PubChem CID25492943
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide
SMILESCNC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C21H24N2O5S/c1-22-21(24)15-5-8-17(9-6-15)29(25,26)23-11-2-4-18(23)16-7-10-19-20(14-16)28-13-3-12-27-19/h5-10,14,18H,2-4,11-13H2,1H3,(H,22,24)/t18-/m1/s1
InChIKeyOAQWAMNJLVYNSR-GOSISDBHSA-N
XLogP2.73
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 9171628
1-[4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 9171630
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine
CID 31534540
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
CID 40752604
1-(3,4-difluorophenyl)sulfonyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 17499394
4-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide
CID 94579683
1-[4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 40987447
N-methyl-4-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]sulfonylbenzamide
CID 34100038
(2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine
CID 35391559
2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-sulfonamide
CID 154771448
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpyrrolidine
CID 25477957
4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide
CID 115312365

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide?
The IUPAC name of 4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide (CID 25492943) is 4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide.
What is the SMILES notation for 4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide?
The canonical SMILES for 4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide is CNC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of 4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide?
The InChIKey is OAQWAMNJLVYNSR-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-22-21(24)15-5-8-17(9-6-15)29(25,26)23-11-2-4-18(23)16-7-10-19-20(14-16)28-13-3-12-27-19/h5-10,14,18H,2-4,11-13H2,1H3,(H,22,24)/t18-/m1/s1.
What are the key properties of 4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide?
4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide has a molecular weight of 416.50 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide is sourced from PubChem (CID 25492943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).