N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide

C21H25BrN2O5S — CID 55862606

IUPACN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide
SMILESCc1cc(C(=O)NC(C)c2cc3c(cc2Br)OCCO3)cc(S(=O)(=O)N(C)C)c1C
InChIInChI=1S/C21H25BrN2O5S/c1-12-8-15(9-20(13(12)2)30(26,27)24(4)5)21(25)23-14(3)16-10-18-19(11-17(16)22)29-7-6-28-18/h8-11,14H,6-7H2,1-5H3,(H,23,25)
InChIKeyFGNSAPCIKMRJLD-UHFFFAOYSA-N
MW497.41 g/mol
LogP3.58
Rot. Bonds5

About N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide

N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide (PubChem CID 55862606) has the molecular formula C21H25BrN2O5S and a molecular weight of 497.41 g/mol. Its IUPAC name is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide
PubChem CID55862606
Molecular FormulaC21H25BrN2O5S
Molecular Weight497.41 g/mol
Exact Mass496.07
IUPAC NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide
SMILESCc1cc(C(=O)NC(C)c2cc3c(cc2Br)OCCO3)cc(S(=O)(=O)N(C)C)c1C
InChIInChI=1S/C21H25BrN2O5S/c1-12-8-15(9-20(13(12)2)30(26,27)24(4)5)21(25)23-14(3)16-10-18-19(11-17(16)22)29-7-6-28-18/h8-11,14H,6-7H2,1-5H3,(H,23,25)
InChIKeyFGNSAPCIKMRJLD-UHFFFAOYSA-N
XLogP3.58
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide with MolForge

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Related Compounds

N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 1008392
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-propan-2-ylsulfonylbenzamide
CID 55889063
3-(dimethylsulfamoyl)-N-[1-(4-fluorophenyl)ethyl]-4,5-dimethylbenzamide
CID 134028865
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-fluoro-4-methyl-5-nitrobenzamide
CID 55890600
N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxybenzamide
CID 1008402
3-(dimethylsulfamoyl)-4,5-dimethyl-N-pentan-3-ylbenzamide
CID 78794431
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 51120819
(2R)-2-amino-N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]propanamide
CID 119297717
3-(dimethylsulfamoyl)-4,5-dimethyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 134028925
N-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]-4-methoxybenzamide
CID 3624725
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 55861969
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethoxybenzamide
CID 55889703

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide?
The IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide (CID 55862606) is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide.
What is the SMILES notation for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide?
The canonical SMILES for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide is Cc1cc(C(=O)NC(C)c2cc3c(cc2Br)OCCO3)cc(S(=O)(=O)N(C)C)c1C.
What is the InChIKey of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide?
The InChIKey is FGNSAPCIKMRJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O5S/c1-12-8-15(9-20(13(12)2)30(26,27)24(4)5)21(25)23-14(3)16-10-18-19(11-17(16)22)29-7-6-28-18/h8-11,14H,6-7H2,1-5H3,(H,23,25).
What are the key properties of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide?
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide has a molecular weight of 497.41 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide is sourced from PubChem (CID 55862606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).