2-(3-bromo-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide

C20H25BrN2O5S — CID 30219844

IUPAC2-(3-bromo-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
SMILESCOc1cc(CNC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)ccc1OC(C)C
InChIInChI=1S/C20H25BrN2O5S/c1-14(2)28-18-9-8-15(10-19(18)27-3)12-22-20(24)13-23(29(4,25)26)17-7-5-6-16(21)11-17/h5-11,14H,12-13H2,1-4H3,(H,22,24)
InChIKeyPZFGIPCPVZOGDL-UHFFFAOYSA-N
MW485.40 g/mol
LogP3.33
Rot. Bonds9

About 2-(3-bromo-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide

2-(3-bromo-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide (PubChem CID 30219844) has the molecular formula C20H25BrN2O5S and a molecular weight of 485.40 g/mol. Its IUPAC name is 2-(3-bromo-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-bromo-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
PubChem CID30219844
Molecular FormulaC20H25BrN2O5S
Molecular Weight485.40 g/mol
Exact Mass484.07
IUPAC Name2-(3-bromo-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
SMILESCOc1cc(CNC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)ccc1OC(C)C
InChIInChI=1S/C20H25BrN2O5S/c1-14(2)28-18-9-8-15(10-19(18)27-3)12-22-20(24)13-23(29(4,25)26)17-7-5-6-16(21)11-17/h5-11,14H,12-13H2,1-4H3,(H,22,24)
InChIKeyPZFGIPCPVZOGDL-UHFFFAOYSA-N
XLogP3.33
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
CID 30252864
2-[N-(benzenesulfonyl)anilino]-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
CID 30174005
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
CID 30202029
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
CID 30222084
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 43908101
2-(3-bromo-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 2279634
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]acetamide
CID 43894075
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 132670248
2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
CID 30203960
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
CID 43892856
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
CID 30202889
2-(2-methoxy-N-methylsulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 46772898

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide?
The IUPAC name of 2-(3-bromo-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide (CID 30219844) is 2-(3-bromo-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(3-bromo-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(3-bromo-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide is COc1cc(CNC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)ccc1OC(C)C.
What is the InChIKey of 2-(3-bromo-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide?
The InChIKey is PZFGIPCPVZOGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O5S/c1-14(2)28-18-9-8-15(10-19(18)27-3)12-22-20(24)13-23(29(4,25)26)17-7-5-6-16(21)11-17/h5-11,14H,12-13H2,1-4H3,(H,22,24).
What are the key properties of 2-(3-bromo-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide?
2-(3-bromo-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide has a molecular weight of 485.40 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-N-methylsulfonylanilino)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide is sourced from PubChem (CID 30219844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).