4-bromo-3-(dimethylsulfamoyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylbenzamide

C21H27BrN2O5S — CID 24655936

IUPAC4-bromo-3-(dimethylsulfamoyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylbenzamide
SMILESCCOc1ccc(CN(CC)C(=O)c2ccc(Br)c(S(=O)(=O)N(C)C)c2)cc1OC
InChIInChI=1S/C21H27BrN2O5S/c1-6-24(14-15-8-11-18(29-7-2)19(12-15)28-5)21(25)16-9-10-17(22)20(13-16)30(26,27)23(3)4/h8-13H,6-7,14H2,1-5H3
InChIKeyRRMMCOZSNOXPBW-UHFFFAOYSA-N
MW499.43 g/mol
LogP3.77
Rot. Bonds9

About 4-bromo-3-(dimethylsulfamoyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylbenzamide

4-bromo-3-(dimethylsulfamoyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylbenzamide (PubChem CID 24655936) has the molecular formula C21H27BrN2O5S and a molecular weight of 499.43 g/mol. Its IUPAC name is 4-bromo-3-(dimethylsulfamoyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylbenzamide.

Molecular Properties

Compound Name4-bromo-3-(dimethylsulfamoyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylbenzamide
PubChem CID24655936
Molecular FormulaC21H27BrN2O5S
Molecular Weight499.43 g/mol
Exact Mass498.08
IUPAC Name4-bromo-3-(dimethylsulfamoyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylbenzamide
SMILESCCOc1ccc(CN(CC)C(=O)c2ccc(Br)c(S(=O)(=O)N(C)C)c2)cc1OC
InChIInChI=1S/C21H27BrN2O5S/c1-6-24(14-15-8-11-18(29-7-2)19(12-15)28-5)21(25)16-9-10-17(22)20(13-16)30(26,27)23(3)4/h8-13H,6-7,14H2,1-5H3
InChIKeyRRMMCOZSNOXPBW-UHFFFAOYSA-N
XLogP3.77
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(diethylsulfamoyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylbenzamide
CID 24548544
N-[(3,4-dimethoxyphenyl)methyl]-4-(dimethylsulfamoyl)-N-ethylbenzamide
CID 8820023
4-(acetamidomethyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylbenzamide
CID 24655945
3-(dimethylsulfamoyl)-N-ethyl-4-methoxy-N-[(4-phenylmethoxyphenyl)methyl]benzamide
CID 24513203
4-ethoxy-N-ethyl-3-methoxy-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]benzamide
CID 27863365
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-(methylsulfonylmethyl)benzamide
CID 28546925
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 24655921
N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 24548570
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-3-methoxybenzamide
CID 24548516
4-butoxy-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethyl-3-methoxybenzamide
CID 56512309
4-bromo-3-(dimethylsulfamoyl)-N,N-bis(2-methoxyethyl)benzamide
CID 43010416
4-bromo-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethyl-3,5-dimethoxybenzamide
CID 56511790

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(dimethylsulfamoyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylbenzamide?
The IUPAC name of 4-bromo-3-(dimethylsulfamoyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylbenzamide (CID 24655936) is 4-bromo-3-(dimethylsulfamoyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylbenzamide.
What is the SMILES notation for 4-bromo-3-(dimethylsulfamoyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylbenzamide?
The canonical SMILES for 4-bromo-3-(dimethylsulfamoyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylbenzamide is CCOc1ccc(CN(CC)C(=O)c2ccc(Br)c(S(=O)(=O)N(C)C)c2)cc1OC.
What is the InChIKey of 4-bromo-3-(dimethylsulfamoyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylbenzamide?
The InChIKey is RRMMCOZSNOXPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O5S/c1-6-24(14-15-8-11-18(29-7-2)19(12-15)28-5)21(25)16-9-10-17(22)20(13-16)30(26,27)23(3)4/h8-13H,6-7,14H2,1-5H3.
What are the key properties of 4-bromo-3-(dimethylsulfamoyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylbenzamide?
4-bromo-3-(dimethylsulfamoyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylbenzamide has a molecular weight of 499.43 g/mol, XLogP of 3.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(dimethylsulfamoyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylbenzamide is sourced from PubChem (CID 24655936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).