2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide

C24H24BrClN2O3S2 — CID 43892382

IUPAC2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide
SMILESO=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCCCSCc1cccc(Cl)c1
InChIInChI=1S/C24H24BrClN2O3S2/c25-20-10-12-22(13-11-20)28(33(30,31)23-8-2-1-3-9-23)17-24(29)27-14-5-15-32-18-19-6-4-7-21(26)16-19/h1-4,6-13,16H,5,14-15,17-18H2,(H,27,29)
InChIKeyWNRIXGWYWJQMGY-UHFFFAOYSA-N
MW567.96 g/mol
LogP5.74
Rot. Bonds11

About 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide

2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide (PubChem CID 43892382) has the molecular formula C24H24BrClN2O3S2 and a molecular weight of 567.96 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide
PubChem CID43892382
Molecular FormulaC24H24BrClN2O3S2
Molecular Weight567.96 g/mol
Exact Mass566.01
IUPAC Name2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide
SMILESO=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCCCSCc1cccc(Cl)c1
InChIInChI=1S/C24H24BrClN2O3S2/c25-20-10-12-22(13-11-20)28(33(30,31)23-8-2-1-3-9-23)17-24(29)27-14-5-15-32-18-19-6-4-7-21(26)16-19/h1-4,6-13,16H,5,14-15,17-18H2,(H,27,29)
InChIKeyWNRIXGWYWJQMGY-UHFFFAOYSA-N
XLogP5.74
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.96
LogP ≤ 55.74
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-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43892379
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(3-benzylsulfanylpropyl)acetamide
CID 30205045
2-(4-bromo-N-methylsulfonylanilino)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51342686
2-[N-(benzenesulfonyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30174110
N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 43897049
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-(2-benzylsulfanylethyl)acetamide
CID 3729439
N-(3-benzylsulfanylpropyl)-2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 43897203
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-(3-benzylsulfanylpropyl)acetamide
CID 30229569
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30175211
2-(2-bromo-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30223990
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30201358
N-(3-benzylsulfanylpropyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30228980

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide (CID 43892382) is 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide is O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCCCSCc1cccc(Cl)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is WNRIXGWYWJQMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrClN2O3S2/c25-20-10-12-22(13-11-20)28(33(30,31)23-8-2-1-3-9-23)17-24(29)27-14-5-15-32-18-19-6-4-7-21(26)16-19/h1-4,6-13,16H,5,14-15,17-18H2,(H,27,29).
What are the key properties of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide?
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 567.96 g/mol, XLogP of 5.74, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 43892382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).