2-(3-bromo-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide

C22H21BrN2O3S2 — CID 28589865

IUPAC2-(3-bromo-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(CSc2ccccc2)cc1)c1cccc(Br)c1
InChIInChI=1S/C22H21BrN2O3S2/c1-30(27,28)25(20-7-5-6-18(23)14-20)15-22(26)24-19-12-10-17(11-13-19)16-29-21-8-3-2-4-9-21/h2-14H,15-16H2,1H3,(H,24,26)
InChIKeyVWOZPOLEGKSZBD-UHFFFAOYSA-N
MW505.46 g/mol
LogP5.15
Rot. Bonds8

About 2-(3-bromo-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide

2-(3-bromo-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide (PubChem CID 28589865) has the molecular formula C22H21BrN2O3S2 and a molecular weight of 505.46 g/mol. Its IUPAC name is 2-(3-bromo-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-bromo-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
PubChem CID28589865
Molecular FormulaC22H21BrN2O3S2
Molecular Weight505.46 g/mol
Exact Mass504.02
IUPAC Name2-(3-bromo-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(CSc2ccccc2)cc1)c1cccc(Br)c1
InChIInChI=1S/C22H21BrN2O3S2/c1-30(27,28)25(20-7-5-6-18(23)14-20)15-22(26)24-19-12-10-17(11-13-19)16-29-21-8-3-2-4-9-21/h2-14H,15-16H2,1H3,(H,24,26)
InChIKeyVWOZPOLEGKSZBD-UHFFFAOYSA-N
XLogP5.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.46
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methoxy-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 1318600
2-(3-bromo-N-methylsulfonylanilino)-N-(4-bromophenyl)acetamide
CID 30168807
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 2239417
2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 28589454
2-(3-bromo-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide
CID 4876024
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 126184871
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(4-butylphenyl)acetamide
CID 21372628
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 43881820
4-[(N-methylsulfonylanilino)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 28589870
2-(3-bromo-N-methylsulfonylanilino)-N-(2,6-difluorophenyl)acetamide
CID 2210419
2-(3-acetyl-N-methylsulfonylanilino)-N-(4-ethylphenyl)acetamide
CID 3324324
2-(4-ethyl-N-methylsulfonylanilino)-N-phenylacetamide
CID 951908

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide?
The IUPAC name of 2-(3-bromo-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide (CID 28589865) is 2-(3-bromo-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-bromo-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide?
The canonical SMILES for 2-(3-bromo-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide is CS(=O)(=O)N(CC(=O)Nc1ccc(CSc2ccccc2)cc1)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromo-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide?
The InChIKey is VWOZPOLEGKSZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O3S2/c1-30(27,28)25(20-7-5-6-18(23)14-20)15-22(26)24-19-12-10-17(11-13-19)16-29-21-8-3-2-4-9-21/h2-14H,15-16H2,1H3,(H,24,26).
What are the key properties of 2-(3-bromo-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide?
2-(3-bromo-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide has a molecular weight of 505.46 g/mol, XLogP of 5.15, 8 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-[4-(phenylsulfanylmethyl)phenyl]acetamide is sourced from PubChem (CID 28589865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).