N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide

C21H25N3O6S — CID 6488919

IUPACN-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)CN(c3ccc4c(c3)OCO4)S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C21H25N3O6S/c1-28-18-6-3-16(4-7-18)22-9-11-23(12-10-22)21(25)14-24(31(2,26)27)17-5-8-19-20(13-17)30-15-29-19/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyFXWTWKOWSYVRST-UHFFFAOYSA-N
MW447.51 g/mol
LogP1.54
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide

N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide (PubChem CID 6488919) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
PubChem CID6488919
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC NameN-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)CN(c3ccc4c(c3)OCO4)S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C21H25N3O6S/c1-28-18-6-3-16(4-7-18)22-9-11-23(12-10-22)21(25)14-24(31(2,26)27)17-5-8-19-20(13-17)30-15-29-19/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyFXWTWKOWSYVRST-UHFFFAOYSA-N
XLogP1.54
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 51.54
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]ethanesulfonamide
CID 21173604
4-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzenesulfonamide
CID 30266279
N-(1,3-benzodioxol-5-yl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide
CID 2234575
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 113156552
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502730
N-(2,3-dichlorophenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 1321606
N-(4-methoxyphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2896526
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 113079610
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30248576
N-(3,4-dimethoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
CID 1085637
N-(3,5-dimethylphenyl)-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]methanesulfonamide
CID 100771035
N-(3-methoxyphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 28589854

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide (CID 6488919) is N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide is COc1ccc(N2CCN(C(=O)CN(c3ccc4c(c3)OCO4)S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide?
The InChIKey is FXWTWKOWSYVRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-28-18-6-3-16(4-7-18)22-9-11-23(12-10-22)21(25)14-24(31(2,26)27)17-5-8-19-20(13-17)30-15-29-19/h3-8,13H,9-12,14-15H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide?
N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide has a molecular weight of 447.51 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 6488919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).