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

C21H27BrN2O4S — CID 30223937

IUPAC2-(2-bromo-N-methylsulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
SMILESCC(C)Oc1ccc(CCCNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27BrN2O4S/c1-16(2)28-18-12-10-17(11-13-18)7-6-14-23-21(25)15-24(29(3,26)27)20-9-5-4-8-19(20)22/h4-5,8-13,16H,6-7,14-15H2,1-3H3,(H,23,25)
InChIKeyBJCKQBMOMSPOKD-UHFFFAOYSA-N
MW483.43 g/mol
LogP3.75
Rot. Bonds10

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

2-(2-bromo-N-methylsulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide (PubChem CID 30223937) has the molecular formula C21H27BrN2O4S and a molecular weight of 483.43 g/mol. Its IUPAC name is 2-(2-bromo-N-methylsulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-N-methylsulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
PubChem CID30223937
Molecular FormulaC21H27BrN2O4S
Molecular Weight483.43 g/mol
Exact Mass482.09
IUPAC Name2-(2-bromo-N-methylsulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
SMILESCC(C)Oc1ccc(CCCNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27BrN2O4S/c1-16(2)28-18-12-10-17(11-13-18)7-6-14-23-21(25)15-24(29(3,26)27)20-9-5-4-8-19(20)22/h4-5,8-13,16H,6-7,14-15H2,1-3H3,(H,23,25)
InChIKeyBJCKQBMOMSPOKD-UHFFFAOYSA-N
XLogP3.75
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(N-methylsulfonyl-4-propan-2-yloxyanilino)-N-(3-phenylpropyl)acetamide
CID 30271513
N-[3-(3-propan-2-yloxyphenyl)propyl]-2-(2,4,5-trichloro-N-methylsulfonylanilino)acetamide
CID 30245426
2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
CID 30210904
2-(2-methoxy-N-methylsulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 46772898
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
CID 30206906
N-butyl-2-(N-methylsulfonyl-2-propan-2-yloxyanilino)acetamide
CID 113155322
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
CID 43897807
2-(4-ethyl-N-methylsulfonylanilino)-N-[3-(3-propan-2-yloxyphenyl)propyl]acetamide
CID 30242392
N-(3-benzylsulfanylpropyl)-2-(2-bromo-N-methylsulfonylanilino)acetamide
CID 30223972
2-[N-(dimethylsulfamoyl)-4-fluoroanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
CID 46764764
2-(2-ethyl-N-methylsulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
CID 30219314
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
CID 30206148

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-N-methylsulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide?
The IUPAC name of 2-(2-bromo-N-methylsulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide (CID 30223937) is 2-(2-bromo-N-methylsulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide.
What is the SMILES notation for 2-(2-bromo-N-methylsulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide?
The canonical SMILES for 2-(2-bromo-N-methylsulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide is CC(C)Oc1ccc(CCCNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(2-bromo-N-methylsulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide?
The InChIKey is BJCKQBMOMSPOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O4S/c1-16(2)28-18-12-10-17(11-13-18)7-6-14-23-21(25)15-24(29(3,26)27)20-9-5-4-8-19(20)22/h4-5,8-13,16H,6-7,14-15H2,1-3H3,(H,23,25).
What are the key properties of 2-(2-bromo-N-methylsulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide?
2-(2-bromo-N-methylsulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide has a molecular weight of 483.43 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-N-methylsulfonylanilino)-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide is sourced from PubChem (CID 30223937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).