N-(2-acetamido-5-bromophenyl)-2-(3-phenylpropylsulfonyl)acetamide

C19H21BrN2O4S — CID 60621019

IUPACN-(2-acetamido-5-bromophenyl)-2-(3-phenylpropylsulfonyl)acetamide
SMILESCC(=O)Nc1ccc(Br)cc1NC(=O)CS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C19H21BrN2O4S/c1-14(23)21-17-10-9-16(20)12-18(17)22-19(24)13-27(25,26)11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,21,23)(H,22,24)
InChIKeyXXJVKRGBSDHNEB-UHFFFAOYSA-N
MW453.36 g/mol
LogP3.39
Rot. Bonds8

About N-(2-acetamido-5-bromophenyl)-2-(3-phenylpropylsulfonyl)acetamide

N-(2-acetamido-5-bromophenyl)-2-(3-phenylpropylsulfonyl)acetamide (PubChem CID 60621019) has the molecular formula C19H21BrN2O4S and a molecular weight of 453.36 g/mol. Its IUPAC name is N-(2-acetamido-5-bromophenyl)-2-(3-phenylpropylsulfonyl)acetamide.

Molecular Properties

Compound NameN-(2-acetamido-5-bromophenyl)-2-(3-phenylpropylsulfonyl)acetamide
PubChem CID60621019
Molecular FormulaC19H21BrN2O4S
Molecular Weight453.36 g/mol
Exact Mass452.04
IUPAC NameN-(2-acetamido-5-bromophenyl)-2-(3-phenylpropylsulfonyl)acetamide
SMILESCC(=O)Nc1ccc(Br)cc1NC(=O)CS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C19H21BrN2O4S/c1-14(23)21-17-10-9-16(20)12-18(17)22-19(24)13-27(25,26)11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,21,23)(H,22,24)
InChIKeyXXJVKRGBSDHNEB-UHFFFAOYSA-N
XLogP3.39
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-[4-[[2-(3-phenylpropylsulfonyl)acetyl]amino]phenyl]butanamide
CID 55687715
N-(3,4-difluorophenyl)-2-(3-phenylpropylsulfonyl)acetamide
CID 38955056
2-(3-phenylpropylsulfonyl)-N-(4-propan-2-ylphenyl)acetamide
CID 39716958
N-(2-acetamido-5-bromophenyl)-3-(3-fluorophenyl)propanamide
CID 60621107
N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-2-(3-phenylpropylsulfonyl)acetamide
CID 55687945
2-[4-[[2-(3-phenylpropylsulfonyl)acetyl]amino]phenyl]acetamide
CID 55687459
N-[4-[[2-(3-phenylpropylsulfonyl)acetyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 55687145
2-(3-phenylpropylsulfonyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 38953804
N-(2-chlorophenyl)-2-[methyl-[2-(3-phenylpropylsulfonyl)acetyl]amino]acetamide
CID 46451766
2-[3-[[2-(3-phenylpropylsulfonyl)acetyl]amino]pyrazol-1-yl]acetic acid
CID 119230920
4-bromo-2-(3-phenylpropanoylamino)benzoic acid
CID 60915838
N-(5-bromo-2-chlorophenyl)-3-phenylpropanamide
CID 62908416

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamido-5-bromophenyl)-2-(3-phenylpropylsulfonyl)acetamide?
The IUPAC name of N-(2-acetamido-5-bromophenyl)-2-(3-phenylpropylsulfonyl)acetamide (CID 60621019) is N-(2-acetamido-5-bromophenyl)-2-(3-phenylpropylsulfonyl)acetamide.
What is the SMILES notation for N-(2-acetamido-5-bromophenyl)-2-(3-phenylpropylsulfonyl)acetamide?
The canonical SMILES for N-(2-acetamido-5-bromophenyl)-2-(3-phenylpropylsulfonyl)acetamide is CC(=O)Nc1ccc(Br)cc1NC(=O)CS(=O)(=O)CCCc1ccccc1.
What is the InChIKey of N-(2-acetamido-5-bromophenyl)-2-(3-phenylpropylsulfonyl)acetamide?
The InChIKey is XXJVKRGBSDHNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O4S/c1-14(23)21-17-10-9-16(20)12-18(17)22-19(24)13-27(25,26)11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,21,23)(H,22,24).
What are the key properties of N-(2-acetamido-5-bromophenyl)-2-(3-phenylpropylsulfonyl)acetamide?
N-(2-acetamido-5-bromophenyl)-2-(3-phenylpropylsulfonyl)acetamide has a molecular weight of 453.36 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamido-5-bromophenyl)-2-(3-phenylpropylsulfonyl)acetamide is sourced from PubChem (CID 60621019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).