2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide

C19H22BrClN2O3S2 — CID 30223990

IUPAC2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCCSCc1cccc(Cl)c1)c1ccccc1Br
InChIInChI=1S/C19H22BrClN2O3S2/c1-28(25,26)23(18-9-3-2-8-17(18)20)13-19(24)22-10-5-11-27-14-15-6-4-7-16(21)12-15/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H,22,24)
InChIKeyJNYXQGVTEDNGFS-UHFFFAOYSA-N
MW505.89 g/mol
LogP4.31
Rot. Bonds10

About 2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide

2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide (PubChem CID 30223990) has the molecular formula C19H22BrClN2O3S2 and a molecular weight of 505.89 g/mol. Its IUPAC name is 2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide
PubChem CID30223990
Molecular FormulaC19H22BrClN2O3S2
Molecular Weight505.89 g/mol
Exact Mass503.99
IUPAC Name2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCCSCc1cccc(Cl)c1)c1ccccc1Br
InChIInChI=1S/C19H22BrClN2O3S2/c1-28(25,26)23(18-9-3-2-8-17(18)20)13-19(24)22-10-5-11-27-14-15-6-4-7-16(21)12-15/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H,22,24)
InChIKeyJNYXQGVTEDNGFS-UHFFFAOYSA-N
XLogP4.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.89
LogP ≤ 54.31
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-(2-chloro-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219561
2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30223978
N-(3-benzylsulfanylpropyl)-2-(2-bromo-N-methylsulfonylanilino)acetamide
CID 30223972
N-(3-benzylsulfanylpropyl)-2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 30222620
2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51342686
N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
CID 43898643
2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219674
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43892382
N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(2,3-dichloro-N-methylsulfonylanilino)acetamide
CID 30225921
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30223080
N-(3-benzylsulfanylpropyl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 30243383
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126034988

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide (CID 30223990) is 2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide is CS(=O)(=O)N(CC(=O)NCCCSCc1cccc(Cl)c1)c1ccccc1Br.
What is the InChIKey of 2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is JNYXQGVTEDNGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrClN2O3S2/c1-28(25,26)23(18-9-3-2-8-17(18)20)13-19(24)22-10-5-11-27-14-15-6-4-7-16(21)12-15/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H,22,24).
What are the key properties of 2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide?
2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 505.89 g/mol, XLogP of 4.31, 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-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 30223990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).