4-[[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]amino]-N-ethyl-N-phenylbenzenesulfonamide

C23H23BrN2O4S — CID 110826037

IUPAC4-[[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]amino]-N-ethyl-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(NCC(=O)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C23H23BrN2O4S/c1-3-26(19-7-5-4-6-8-19)31(28,29)20-12-10-18(11-13-20)25-16-22(27)17-9-14-23(30-2)21(24)15-17/h4-15,25H,3,16H2,1-2H3
InChIKeyFXHIGMSHLSVNLV-UHFFFAOYSA-N
MW503.42 g/mol
LogP4.97
Rot. Bonds9

About 4-[[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]amino]-N-ethyl-N-phenylbenzenesulfonamide

4-[[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]amino]-N-ethyl-N-phenylbenzenesulfonamide (PubChem CID 110826037) has the molecular formula C23H23BrN2O4S and a molecular weight of 503.42 g/mol. Its IUPAC name is 4-[[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]amino]-N-ethyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]amino]-N-ethyl-N-phenylbenzenesulfonamide
PubChem CID110826037
Molecular FormulaC23H23BrN2O4S
Molecular Weight503.42 g/mol
Exact Mass502.06
IUPAC Name4-[[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]amino]-N-ethyl-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(NCC(=O)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C23H23BrN2O4S/c1-3-26(19-7-5-4-6-8-19)31(28,29)20-12-10-18(11-13-20)25-16-22(27)17-9-14-23(30-2)21(24)15-17/h4-15,25H,3,16H2,1-2H3
InChIKeyFXHIGMSHLSVNLV-UHFFFAOYSA-N
XLogP4.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.42
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-4-[[2-(4-methoxyphenyl)-2-oxoethyl]amino]-N-phenylbenzenesulfonamide
CID 110825657
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2587682
N-ethyl-4-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-N-phenylbenzenesulfonamide
CID 110828976
2-bromo-N-ethyl-4,5-dimethoxy-N-phenylbenzenesulfonamide
CID 9055831
N-ethyl-3,4-dimethoxy-N-phenylbenzenesulfonamide
CID 769001
3-bromo-N-[4-(diethylsulfamoyl)phenyl]-4-methoxybenzamide
CID 1011816
4-[ethyl(phenyl)sulfamoyl]-N-(2-methoxyphenyl)benzamide
CID 2084993
N-(4,5-dimethoxy-2-methylphenyl)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 17429226
4-[ethyl(phenyl)sulfamoyl]-N-[(2-methoxyphenyl)methyl]benzamide
CID 2364863
1-(3-bromo-4-methoxyphenyl)-2-[4-(difluoromethylsulfanyl)anilino]ethanone
CID 110826068
2-bromo-N-[4-[ethyl(phenyl)sulfamoyl]phenyl]benzamide
CID 1015438
2-(benzenesulfonyl)-1-(3-bromo-4-methoxyphenyl)ethanone
CID 62916683

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]amino]-N-ethyl-N-phenylbenzenesulfonamide?
The IUPAC name of 4-[[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]amino]-N-ethyl-N-phenylbenzenesulfonamide (CID 110826037) is 4-[[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]amino]-N-ethyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]amino]-N-ethyl-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]amino]-N-ethyl-N-phenylbenzenesulfonamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(NCC(=O)c2ccc(OC)c(Br)c2)cc1.
What is the InChIKey of 4-[[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]amino]-N-ethyl-N-phenylbenzenesulfonamide?
The InChIKey is FXHIGMSHLSVNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O4S/c1-3-26(19-7-5-4-6-8-19)31(28,29)20-12-10-18(11-13-20)25-16-22(27)17-9-14-23(30-2)21(24)15-17/h4-15,25H,3,16H2,1-2H3.
What are the key properties of 4-[[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]amino]-N-ethyl-N-phenylbenzenesulfonamide?
4-[[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]amino]-N-ethyl-N-phenylbenzenesulfonamide has a molecular weight of 503.42 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]amino]-N-ethyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 110826037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).