N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]ethanesulfonamide

C23H29N3O6S — CID 21173604

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]ethanesulfonamide
SMILESCCS(=O)(=O)N(CC(=O)N1CCN(c2ccc(OC)cc2)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H29N3O6S/c1-3-33(28,29)26(19-6-9-21-22(16-19)32-15-14-31-21)17-23(27)25-12-10-24(11-13-25)18-4-7-20(30-2)8-5-18/h4-9,16H,3,10-15,17H2,1-2H3
InChIKeySKXGSTIOUIBGAT-UHFFFAOYSA-N
MW475.57 g/mol
LogP1.97
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]ethanesulfonamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]ethanesulfonamide (PubChem CID 21173604) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]ethanesulfonamide
PubChem CID21173604
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]ethanesulfonamide
SMILESCCS(=O)(=O)N(CC(=O)N1CCN(c2ccc(OC)cc2)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H29N3O6S/c1-3-33(28,29)26(19-6-9-21-22(16-19)32-15-14-31-21)17-23(27)25-12-10-24(11-13-25)18-4-7-20(30-2)8-5-18/h4-9,16H,3,10-15,17H2,1-2H3
InChIKeySKXGSTIOUIBGAT-UHFFFAOYSA-N
XLogP1.97
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 6488919
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]ethanesulfonamide
CID 21366839
N-(4-methoxyphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)ethanesulfonamide
CID 778408
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9158468
N-(4-methoxyphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2896526
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 113156552
4-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzenesulfonamide
CID 30266279
N-(3-methoxyphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 28589854
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 100520903
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132737683
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 132611031
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 99950417

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]ethanesulfonamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]ethanesulfonamide (CID 21173604) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]ethanesulfonamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]ethanesulfonamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]ethanesulfonamide is CCS(=O)(=O)N(CC(=O)N1CCN(c2ccc(OC)cc2)CC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]ethanesulfonamide?
The InChIKey is SKXGSTIOUIBGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-3-33(28,29)26(19-6-9-21-22(16-19)32-15-14-31-21)17-23(27)25-12-10-24(11-13-25)18-4-7-20(30-2)8-5-18/h4-9,16H,3,10-15,17H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]ethanesulfonamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]ethanesulfonamide has a molecular weight of 475.57 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]ethanesulfonamide is sourced from PubChem (CID 21173604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).