2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide

C21H24ClN3O5S — CID 133250745

IUPAC2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCC3COc4ccccc4O3)c2)CC1
InChIInChI=1S/C21H24ClN3O5S/c1-24-8-10-25(11-9-24)31(27,28)16-6-7-18(22)17(12-16)21(26)23-13-15-14-29-19-4-2-3-5-20(19)30-15/h2-7,12,15H,8-11,13-14H2,1H3,(H,23,26)
InChIKeyRNMFBJAPYDZZRW-UHFFFAOYSA-N
MW465.96 g/mol
LogP1.85
Rot. Bonds5

About 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide

2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 133250745) has the molecular formula C21H24ClN3O5S and a molecular weight of 465.96 g/mol. Its IUPAC name is 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID133250745
Molecular FormulaC21H24ClN3O5S
Molecular Weight465.96 g/mol
Exact Mass465.11
IUPAC Name2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCC3COc4ccccc4O3)c2)CC1
InChIInChI=1S/C21H24ClN3O5S/c1-24-8-10-25(11-9-24)31(27,28)16-6-7-18(22)17(12-16)21(26)23-13-15-14-29-19-4-2-3-5-20(19)30-15/h2-7,12,15H,8-11,13-14H2,1H3,(H,23,26)
InChIKeyRNMFBJAPYDZZRW-UHFFFAOYSA-N
XLogP1.85
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 4826125
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 100581717
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(2,3-dihydroindol-1-ylsulfonyl)-2-methoxybenzamide
CID 41152863
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxamide
CID 3241742
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 55340973
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid
CID 6931697
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 55341023
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzamide
CID 42908422
2-[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 41029925
methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)benzoate
CID 133250840
2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-nitrobenzamide
CID 7924883
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-fluorobenzamide
CID 51230523

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 133250745) is 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide is CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCC3COc4ccccc4O3)c2)CC1.
What is the InChIKey of 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is RNMFBJAPYDZZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O5S/c1-24-8-10-25(11-9-24)31(27,28)16-6-7-18(22)17(12-16)21(26)23-13-15-14-29-19-4-2-3-5-20(19)30-15/h2-7,12,15H,8-11,13-14H2,1H3,(H,23,26).
What are the key properties of 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 465.96 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 133250745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).