1-(4-acetamidophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide

C21H23N3O6S — CID 3164173

IUPAC1-(4-acetamidophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H23N3O6S/c1-14(25)22-15-4-7-17(8-5-15)31(27,28)24-10-2-3-18(24)21(26)23-16-6-9-19-20(13-16)30-12-11-29-19/h4-9,13,18H,2-3,10-12H2,1H3,(H,22,25)(H,23,26)
InChIKeyKDJZEAYXXGMXNW-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.21
Rot. Bonds5

About 1-(4-acetamidophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide

1-(4-acetamidophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide (PubChem CID 3164173) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is 1-(4-acetamidophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-acetamidophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide
PubChem CID3164173
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name1-(4-acetamidophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H23N3O6S/c1-14(25)22-15-4-7-17(8-5-15)31(27,28)24-10-2-3-18(24)21(26)23-16-6-9-19-20(13-16)30-12-11-29-19/h4-9,13,18H,2-3,10-12H2,1H3,(H,22,25)(H,23,26)
InChIKeyKDJZEAYXXGMXNW-UHFFFAOYSA-N
XLogP2.21
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(azepan-1-ylsulfonyl)anilino]-N-(3,4-diethoxyphenyl)acetamide
CID 4784017
2-(3,4-dimethoxyanilino)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 5078319
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 16247877
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[methanesulfonyl-(2-methoxy-phenyl)-amino]-acetamide
CID 655700
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 1264006
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide
CID 2279484
N-2,3-dihydro-1,4-benzodioxin-6-yl-1-propionylindoline-5-sulfonamide
CID 3240508
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)phenyl]acetamide
CID 736378
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]methanesulfonamide
CID 895245
N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1,4-dimethyl-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-sulfonamide
CID 3239422
N-(3,4-dimethoxyphenyl)-4-(2-oxoimidazolidin-1-yl)benzenesulfonamide
CID 53372869
N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[(methylsulfonyl)phenylamino]propanami de
CID 3151136

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetamidophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-acetamidophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide (CID 3164173) is 1-(4-acetamidophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-acetamidophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-acetamidophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 1-(4-acetamidophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide?
The InChIKey is KDJZEAYXXGMXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-14(25)22-15-4-7-17(8-5-15)31(27,28)24-10-2-3-18(24)21(26)23-16-6-9-19-20(13-16)30-12-11-29-19/h4-9,13,18H,2-3,10-12H2,1H3,(H,22,25)(H,23,26).
What are the key properties of 1-(4-acetamidophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide?
1-(4-acetamidophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetamidophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 3164173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).