2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-N-propan-2-ylbenzamide

C19H21BrN2O4S — CID 52741726

IUPAC2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccccc1NC(=O)CS(=O)(=O)Cc1cccc(Br)c1
InChIInChI=1S/C19H21BrN2O4S/c1-13(2)21-19(24)16-8-3-4-9-17(16)22-18(23)12-27(25,26)11-14-6-5-7-15(20)10-14/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyZRRNHGBAGVLKQO-UHFFFAOYSA-N
MW453.36 g/mol
LogP3.14
Rot. Bonds7

About 2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-N-propan-2-ylbenzamide

2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-N-propan-2-ylbenzamide (PubChem CID 52741726) has the molecular formula C19H21BrN2O4S and a molecular weight of 453.36 g/mol. Its IUPAC name is 2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-N-propan-2-ylbenzamide
PubChem CID52741726
Molecular FormulaC19H21BrN2O4S
Molecular Weight453.36 g/mol
Exact Mass452.04
IUPAC Name2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccccc1NC(=O)CS(=O)(=O)Cc1cccc(Br)c1
InChIInChI=1S/C19H21BrN2O4S/c1-13(2)21-19(24)16-8-3-4-9-17(16)22-18(23)12-27(25,26)11-14-6-5-7-15(20)10-14/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyZRRNHGBAGVLKQO-UHFFFAOYSA-N
XLogP3.14
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromophenyl)methylsulfonyl]-N-[2-(2-phenylethoxy)phenyl]acetamide
CID 60531511
(2R)-2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-3-methylbutanoic acid
CID 119368324
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]amino]-N-propan-2-ylbenzamide
CID 126032018
2-[(3-bromophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide
CID 7731168
methyl 3-oxo-3-[2-(propan-2-ylcarbamoyl)anilino]propanoate
CID 28638001
2-[(2-benzylsulfonylacetyl)amino]-N-tert-butylbenzamide
CID 17256954
2-[[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylbenzamide
CID 17188944
N-(1-amino-4-methylpentan-2-yl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride
CID 119587419
N-(2-aminoethyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide
CID 119384113
N-(1-amino-2,3-dimethylbutan-2-yl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride
CID 119607578
1-[(3-bromophenyl)methylsulfonyl]-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]piperidine-4-carboxamide
CID 99939801
2-(3-aminopropanoylamino)-N-propan-2-ylbenzamide
CID 119279299

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-N-propan-2-ylbenzamide?
The IUPAC name of 2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-N-propan-2-ylbenzamide (CID 52741726) is 2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-N-propan-2-ylbenzamide?
The canonical SMILES for 2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccccc1NC(=O)CS(=O)(=O)Cc1cccc(Br)c1.
What is the InChIKey of 2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-N-propan-2-ylbenzamide?
The InChIKey is ZRRNHGBAGVLKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O4S/c1-13(2)21-19(24)16-8-3-4-9-17(16)22-18(23)12-27(25,26)11-14-6-5-7-15(20)10-14/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of 2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-N-propan-2-ylbenzamide?
2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-N-propan-2-ylbenzamide has a molecular weight of 453.36 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 52741726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).