N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

C22H26ClN3O5S — CID 55466900

IUPACN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)NCCc3cc(Cl)c4c(c3)OCCO4)c2)CC1
InChIInChI=1S/C22H26ClN3O5S/c1-25-7-9-26(10-8-25)32(28,29)18-4-2-3-17(15-18)22(27)24-6-5-16-13-19(23)21-20(14-16)30-11-12-31-21/h2-4,13-15H,5-12H2,1H3,(H,24,27)
InChIKeyAZOGLNILBPQJMT-UHFFFAOYSA-N
MW479.99 g/mol
LogP2.02
Rot. Bonds6

About N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 55466900) has the molecular formula C22H26ClN3O5S and a molecular weight of 479.99 g/mol. Its IUPAC name is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID55466900
Molecular FormulaC22H26ClN3O5S
Molecular Weight479.99 g/mol
Exact Mass479.13
IUPAC NameN-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)NCCc3cc(Cl)c4c(c3)OCCO4)c2)CC1
InChIInChI=1S/C22H26ClN3O5S/c1-25-7-9-26(10-8-25)32(28,29)18-4-2-3-17(15-18)22(27)24-6-5-16-13-19(23)21-20(14-16)30-11-12-31-21/h2-4,13-15H,5-12H2,1H3,(H,24,27)
InChIKeyAZOGLNILBPQJMT-UHFFFAOYSA-N
XLogP2.02
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 18126425
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(4-cyanophenyl)sulfonylpiperazine-1-carboxamide
CID 55472858
3-morpholin-4-ylsulfonyl-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide
CID 2671800
N-[3-(3-methoxyphenyl)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969119
2-chloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]quinoline-6-carboxamide
CID 55821602
3-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
CID 50946670
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(dimethylsulfamoyl)benzamide
CID 17427985
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfinylbenzamide
CID 51284084
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1,2-dimethylbenzimidazole-5-carboxamide
CID 47088894
N-[2-(4-aminophenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 119548741
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(diethylsulfamoyl)benzamide
CID 31739195
3-[2-[[N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631788

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 55466900) is N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is CN1CCN(S(=O)(=O)c2cccc(C(=O)NCCc3cc(Cl)c4c(c3)OCCO4)c2)CC1.
What is the InChIKey of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is AZOGLNILBPQJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O5S/c1-25-7-9-26(10-8-25)32(28,29)18-4-2-3-17(15-18)22(27)24-6-5-16-13-19(23)21-20(14-16)30-11-12-31-21/h2-4,13-15H,5-12H2,1H3,(H,24,27).
What are the key properties of N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 479.99 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 55466900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).