N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide

C26H30FN3O6S — CID 3149285

IUPACN-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide
SMILESCC(C(=O)NC1CCCC1)N(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H30FN3O6S/c1-17(26(33)29-19-4-2-3-5-19)30(21-10-11-22-23(14-21)36-13-12-35-22)25(32)16-37(34)15-24(31)28-20-8-6-18(27)7-9-20/h6-11,14,17,19H,2-5,12-13,15-16H2,1H3,(H,28,31)(H,29,33)
InChIKeyAVAFVJUTTCCPCU-UHFFFAOYSA-N
MW531.61 g/mol
LogP2.76
Rot. Bonds9

About N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide

N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide (PubChem CID 3149285) has the molecular formula C26H30FN3O6S and a molecular weight of 531.61 g/mol. Its IUPAC name is N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide
PubChem CID3149285
Molecular FormulaC26H30FN3O6S
Molecular Weight531.61 g/mol
Exact Mass531.18
IUPAC NameN-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide
SMILESCC(C(=O)NC1CCCC1)N(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H30FN3O6S/c1-17(26(33)29-19-4-2-3-5-19)30(21-10-11-22-23(14-21)36-13-12-35-22)25(32)16-37(34)15-24(31)28-20-8-6-18(27)7-9-20/h6-11,14,17,19H,2-5,12-13,15-16H2,1H3,(H,28,31)(H,29,33)
InChIKeyAVAFVJUTTCCPCU-UHFFFAOYSA-N
XLogP2.76
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylpiperidin-1-yl)acetamide
CID 3365341
N-(tert-Butylcarbamoyl-methyl)-N-cyclopropyl-N'-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-oxalamide
CID 24792459
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[methanesulfonyl-(2-methoxy-phenyl)-amino]-acetamide
CID 655700
1-(4-acetamidophenyl)sulfonyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2-carboxamide
CID 3164173
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]methanesulfonamide
CID 895245
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 985723
Mafoprazine
CID 71241
N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[(methylsulfonyl)phenylamino]propanami de
CID 3151136
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(3-oxo-2,3-dihydro-benzo[1,4]thiazin-4-yl)-acetamide
CID 645878
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)acetamide
CID 649037
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[(2-ethoxy-phenyl)-methanesulfonyl-amino]-acetamide
CID 654373
N-Cyclopentylcarbamoylmethyl-N-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-2-(toluene-4-sulfonylamino)-acetamide
CID 656130

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide?
The IUPAC name of N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide (CID 3149285) is N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide.
What is the SMILES notation for N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide?
The canonical SMILES for N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide is CC(C(=O)NC1CCCC1)N(C(=O)CS(=O)CC(=O)Nc1ccc(F)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide?
The InChIKey is AVAFVJUTTCCPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O6S/c1-17(26(33)29-19-4-2-3-5-19)30(21-10-11-22-23(14-21)36-13-12-35-22)25(32)16-37(34)15-24(31)28-20-8-6-18(27)7-9-20/h6-11,14,17,19H,2-5,12-13,15-16H2,1H3,(H,28,31)(H,29,33).
What are the key properties of N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide?
N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide has a molecular weight of 531.61 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]amino]propanamide is sourced from PubChem (CID 3149285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).