3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide

C21H24N2O7S2 — CID 26252535

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESO=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H24N2O7S2/c24-21(8-13-31(25,26)17-6-7-19-20(15-17)30-12-11-29-19)22-16-4-3-5-18(14-16)32(27,28)23-9-1-2-10-23/h3-7,14-15H,1-2,8-13H2,(H,22,24)
InChIKeyXREJVNBWBOBGKW-UHFFFAOYSA-N
MW480.56 g/mol
LogP2.04
Rot. Bonds7

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 26252535) has the molecular formula C21H24N2O7S2 and a molecular weight of 480.56 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID26252535
Molecular FormulaC21H24N2O7S2
Molecular Weight480.56 g/mol
Exact Mass480.10
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESO=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H24N2O7S2/c24-21(8-13-31(25,26)17-6-7-19-20(15-17)30-12-11-29-19)22-16-4-3-5-18(14-16)32(27,28)23-9-1-2-10-23/h3-7,14-15H,1-2,8-13H2,(H,22,24)
InChIKeyXREJVNBWBOBGKW-UHFFFAOYSA-N
XLogP2.04
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 41080753
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 24554821
N-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
CID 26115229
3-(benzenesulfonyl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 3163464
3-(azepan-1-ylsulfonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 1202069
2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 26004922
4-amino-N-(3-piperidin-1-ylsulfonylphenyl)butanamide
CID 119262517
N-(3-piperidin-1-ylsulfonylphenyl)pentanamide
CID 8883555
2-bromo-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 60651214
2-piperidin-1-ium-1-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8894737
N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(oxolan-2-yl)propanamide
CID 55604794
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 1248006

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 26252535) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide is O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is XREJVNBWBOBGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7S2/c24-21(8-13-31(25,26)17-6-7-19-20(15-17)30-12-11-29-19)22-16-4-3-5-18(14-16)32(27,28)23-9-1-2-10-23/h3-7,14-15H,1-2,8-13H2,(H,22,24).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 480.56 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 26252535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).