N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide

C26H27N3O5S — CID 2928869

IUPACN-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide
SMILESCN(c1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H27N3O5S/c1-27(35(31,32)23-5-3-2-4-6-23)22-10-8-21(9-11-22)26(30)29-15-13-28(14-16-29)18-20-7-12-24-25(17-20)34-19-33-24/h2-12,17H,13-16,18-19H2,1H3
InChIKeyAOGRZMGALHMJRQ-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.20
Rot. Bonds6

About N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide

N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide (PubChem CID 2928869) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide
PubChem CID2928869
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC NameN-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide
SMILESCN(c1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H27N3O5S/c1-27(35(31,32)23-5-3-2-4-6-23)22-10-8-21(9-11-22)26(30)29-15-13-28(14-16-29)18-20-7-12-24-25(17-20)34-19-33-24/h2-12,17H,13-16,18-19H2,1H3
InChIKeyAOGRZMGALHMJRQ-UHFFFAOYSA-N
XLogP3.20
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-(4-(Benzo[d][1,3]dioxole-5-carbonyl)piperazin-1-yl)phenyl)ethanone
CID 1245700
Benzo[1,3]dioxol-5-yl-[4-(4-fluoro-phenyl)-piperazin-1-yl]-methanone
CID 647876
4-{[(1S,3R,5R)-8-(Benzo[1,3]dioxole-5-carbonyl)-8-aza-bicyclo[3.2.1]oct-3-yl]-phenyl-amino}-N,N-diethyl-benzamide
CID 10414511
4-({2-[(2H-1,3-Benzodioxol-5-YL)methyl]-3-oxo-2,3-dihydro-1H-isoindol-1-YL}amino)-N,N-diethylbenzene-1-sulfonamide
CID 5308996
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)-N,4-dimethylbenzenesulfonamide
CID 4850860
Benzodioxolefentanyl
CID 129597846
N-[4-(4-acetylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 646586
N-[4-(4-propanoylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 652011
1,3-Benzodioxol-5-yl(4-phenylpiperazin-1-yl)methanone
CID 660185
[4-[4-(1,3-Benzodioxol-5-ylmethylamino)phenyl]piperazin-1-yl]-phenylmethanone
CID 1017311
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 1055931
1-(1,3-Benzodioxol-5-ylcarbonyl)-4-(phenylsulfonyl)piperazine
CID 1247497

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide (CID 2928869) is N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide is CN(c1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide?
The InChIKey is AOGRZMGALHMJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-27(35(31,32)23-5-3-2-4-6-23)22-10-8-21(9-11-22)26(30)29-15-13-28(14-16-29)18-20-7-12-24-25(17-20)34-19-33-24/h2-12,17H,13-16,18-19H2,1H3.
What are the key properties of N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide?
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide has a molecular weight of 493.59 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 2928869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).