2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide

C20H25BrN2O5S — CID 133209974

IUPAC2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)c1
InChIInChI=1S/C20H25BrN2O5S/c1-13-10-15(6-8-18(13)21)23(29(5,25)26)12-20(24)22-14(2)17-11-16(27-3)7-9-19(17)28-4/h6-11,14H,12H2,1-5H3,(H,22,24)
InChIKeyNVOLVHWQWFPWQI-UHFFFAOYSA-N
MW485.40 g/mol
LogP3.42
Rot. Bonds8

About 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide

2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide (PubChem CID 133209974) has the molecular formula C20H25BrN2O5S and a molecular weight of 485.40 g/mol. Its IUPAC name is 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
PubChem CID133209974
Molecular FormulaC20H25BrN2O5S
Molecular Weight485.40 g/mol
Exact Mass484.07
IUPAC Name2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)c1
InChIInChI=1S/C20H25BrN2O5S/c1-13-10-15(6-8-18(13)21)23(29(5,25)26)12-20(24)22-14(2)17-11-16(27-3)7-9-19(17)28-4/h6-11,14H,12H2,1-5H3,(H,22,24)
InChIKeyNVOLVHWQWFPWQI-UHFFFAOYSA-N
XLogP3.42
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-dimethoxy-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 133163169
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 9477701
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(2,4-dimethoxyphenyl)acetamide
CID 17052667
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 100766570
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94016440
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]acetamide
CID 133186286
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 133210038
N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
CID 100518959
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 46763358
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30245380
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 100512668
N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 133186280

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide (CID 133209974) is 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide is COc1ccc(OC)c(C(C)NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)c1.
What is the InChIKey of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is NVOLVHWQWFPWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O5S/c1-13-10-15(6-8-18(13)21)23(29(5,25)26)12-20(24)22-14(2)17-11-16(27-3)7-9-19(17)28-4/h6-11,14H,12H2,1-5H3,(H,22,24).
What are the key properties of 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide?
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 485.40 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 133209974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).