2-(3-bromo-N-methylsulfonylanilino)-N-(2-phenylsulfanylphenyl)acetamide

C21H19BrN2O3S2 — CID 1295158

IUPAC2-(3-bromo-N-methylsulfonylanilino)-N-(2-phenylsulfanylphenyl)acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C21H19BrN2O3S2/c1-29(26,27)24(17-9-7-8-16(22)14-17)15-21(25)23-19-12-5-6-13-20(19)28-18-10-3-2-4-11-18/h2-14H,15H2,1H3,(H,23,25)
InChIKeyCVNBJBNNERSUOX-UHFFFAOYSA-N
MW491.43 g/mol
LogP5.01
Rot. Bonds7

About 2-(3-bromo-N-methylsulfonylanilino)-N-(2-phenylsulfanylphenyl)acetamide

2-(3-bromo-N-methylsulfonylanilino)-N-(2-phenylsulfanylphenyl)acetamide (PubChem CID 1295158) has the molecular formula C21H19BrN2O3S2 and a molecular weight of 491.43 g/mol. Its IUPAC name is 2-(3-bromo-N-methylsulfonylanilino)-N-(2-phenylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-(3-bromo-N-methylsulfonylanilino)-N-(2-phenylsulfanylphenyl)acetamide
PubChem CID1295158
Molecular FormulaC21H19BrN2O3S2
Molecular Weight491.43 g/mol
Exact Mass490.00
IUPAC Name2-(3-bromo-N-methylsulfonylanilino)-N-(2-phenylsulfanylphenyl)acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C21H19BrN2O3S2/c1-29(26,27)24(17-9-7-8-16(22)14-17)15-21(25)23-19-12-5-6-13-20(19)28-18-10-3-2-4-11-18/h2-14H,15H2,1H3,(H,23,25)
InChIKeyCVNBJBNNERSUOX-UHFFFAOYSA-N
XLogP5.01
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.43
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N~2~-cyclohexyl-N~2~-(methylsulfonyl)-N~1~-[2-(phenylthio)phenyl]glycinamide
CID 2202359
N~2~-[(4-fluorophenyl)sulfonyl]-N~2~-methyl-N-[2-(methylsulfanyl)phenyl]glycinamide
CID 2202516
N~2~-(4-fluorophenyl)-N~2~-(methylsulfonyl)-N~1~-[2-(phenylthio)phenyl]glycinamide
CID 2205484
N-(3-bromophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
CID 2449125
N~2~-[(dimethylamino)sulfonyl]-N~1~-[2-(methylthio)phenyl]-N~2~-phenylglycinamide
CID 1255479
2-[3-bromo(phenylsulfonyl)anilino]-N-{4-[(phenylsulfanyl)methyl]phenyl}acetamide
CID 1743728
N~2~-cyclohexyl-N~2~-(methylsulfonyl)-N~1~-[2-(methylthio)phenyl]glycinamide
CID 2201594
N~2~-(2-bromophenyl)-N~2~-(methylsulfonyl)-N~1~-[2-(methylthio)phenyl]glycinamide
CID 2209148
2-(3-bromoanilino)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 4781777
2-[(methylsulfonyl)anilino]-N-[2-(phenylsulfanyl)phenyl]propanamide
CID 11837035
N-(4-bromophenyl)-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide
CID 20890362
(2S)-2-benzenesulfonamido-N-[2-(phenylsulfanyl)phenyl]propanamide
CID 1008106

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-N-methylsulfonylanilino)-N-(2-phenylsulfanylphenyl)acetamide?
The IUPAC name of 2-(3-bromo-N-methylsulfonylanilino)-N-(2-phenylsulfanylphenyl)acetamide (CID 1295158) is 2-(3-bromo-N-methylsulfonylanilino)-N-(2-phenylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-(3-bromo-N-methylsulfonylanilino)-N-(2-phenylsulfanylphenyl)acetamide?
The canonical SMILES for 2-(3-bromo-N-methylsulfonylanilino)-N-(2-phenylsulfanylphenyl)acetamide is CS(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromo-N-methylsulfonylanilino)-N-(2-phenylsulfanylphenyl)acetamide?
The InChIKey is CVNBJBNNERSUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O3S2/c1-29(26,27)24(17-9-7-8-16(22)14-17)15-21(25)23-19-12-5-6-13-20(19)28-18-10-3-2-4-11-18/h2-14H,15H2,1H3,(H,23,25).
What are the key properties of 2-(3-bromo-N-methylsulfonylanilino)-N-(2-phenylsulfanylphenyl)acetamide?
2-(3-bromo-N-methylsulfonylanilino)-N-(2-phenylsulfanylphenyl)acetamide has a molecular weight of 491.43 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-N-methylsulfonylanilino)-N-(2-phenylsulfanylphenyl)acetamide is sourced from PubChem (CID 1295158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).