N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-propylsulfonylpyrrolidine-2-carboxamide

C20H29N3O6S — CID 55429288

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-propylsulfonylpyrrolidine-2-carboxamide
SMILESCCCS(=O)(=O)N1CCCC1C(=O)N(CC)CC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H29N3O6S/c1-3-12-30(26,27)23-9-5-6-16(23)20(25)22(4-2)14-19(24)21-15-7-8-17-18(13-15)29-11-10-28-17/h7-8,13,16H,3-6,9-12,14H2,1-2H3,(H,21,24)
InChIKeyMCGAMKZICCROAP-UHFFFAOYSA-N
MW439.53 g/mol
LogP1.45
Rot. Bonds8

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-propylsulfonylpyrrolidine-2-carboxamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-propylsulfonylpyrrolidine-2-carboxamide (PubChem CID 55429288) has the molecular formula C20H29N3O6S and a molecular weight of 439.53 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-propylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-propylsulfonylpyrrolidine-2-carboxamide
PubChem CID55429288
Molecular FormulaC20H29N3O6S
Molecular Weight439.53 g/mol
Exact Mass439.18
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-propylsulfonylpyrrolidine-2-carboxamide
SMILESCCCS(=O)(=O)N1CCCC1C(=O)N(CC)CC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H29N3O6S/c1-3-12-30(26,27)23-9-5-6-16(23)20(25)22(4-2)14-19(24)21-15-7-8-17-18(13-15)29-11-10-28-17/h7-8,13,16H,3-6,9-12,14H2,1-2H3,(H,21,24)
InChIKeyMCGAMKZICCROAP-UHFFFAOYSA-N
XLogP1.45
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 55429418
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672229
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpyrrolidine-3-carboxamide
CID 119682060
2-[cyclopropylcarbamothioyl(ethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 8770907
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-4-methylpentanamide
CID 43008615
2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-methylpentanamide
CID 119682062
2-(cyclopropylmethylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylacetamide;hydrochloride
CID 119682035
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methylbut-2-enamide
CID 43053110
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 51292045
2-[cyclopropyl(methylsulfonyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 113148011
2-[cycloheptyl(methylsulfonyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 113153161
N-(3,4-dimethylphenyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51240454

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-propylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-propylsulfonylpyrrolidine-2-carboxamide (CID 55429288) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-propylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-propylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-propylsulfonylpyrrolidine-2-carboxamide is CCCS(=O)(=O)N1CCCC1C(=O)N(CC)CC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-propylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is MCGAMKZICCROAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O6S/c1-3-12-30(26,27)23-9-5-6-16(23)20(25)22(4-2)14-19(24)21-15-7-8-17-18(13-15)29-11-10-28-17/h7-8,13,16H,3-6,9-12,14H2,1-2H3,(H,21,24).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-propylsulfonylpyrrolidine-2-carboxamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-propylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 439.53 g/mol, XLogP of 1.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-1-propylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 55429288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).