N-(3-benzylsulfanylpropyl)-2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide

C26H29BrN2O4S2 — CID 43897203

IUPACN-(3-benzylsulfanylpropyl)-2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)NCCCSCc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H29BrN2O4S2/c1-2-33-24-13-11-23(12-14-24)29(35(31,32)25-15-9-22(27)10-16-25)19-26(30)28-17-6-18-34-20-21-7-4-3-5-8-21/h3-5,7-16H,2,6,17-20H2,1H3,(H,28,30)
InChIKeyDZJZEUKJNDYSBK-UHFFFAOYSA-N
MW577.57 g/mol
LogP5.48
Rot. Bonds13

About N-(3-benzylsulfanylpropyl)-2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide

N-(3-benzylsulfanylpropyl)-2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide (PubChem CID 43897203) has the molecular formula C26H29BrN2O4S2 and a molecular weight of 577.57 g/mol. Its IUPAC name is N-(3-benzylsulfanylpropyl)-2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide.

Molecular Properties

Compound NameN-(3-benzylsulfanylpropyl)-2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide
PubChem CID43897203
Molecular FormulaC26H29BrN2O4S2
Molecular Weight577.57 g/mol
Exact Mass576.08
IUPAC NameN-(3-benzylsulfanylpropyl)-2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide
SMILESCCOc1ccc(N(CC(=O)NCCCSCc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H29BrN2O4S2/c1-2-33-24-13-11-23(12-14-24)29(35(31,32)25-15-9-22(27)10-16-25)19-26(30)28-17-6-18-34-20-21-7-4-3-5-8-21/h3-5,7-16H,2,6,17-20H2,1H3,(H,28,30)
InChIKeyDZJZEUKJNDYSBK-UHFFFAOYSA-N
XLogP5.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.57
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43897207
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43898977
N-benzyl-2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 1050013
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30249470
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-(3-benzylsulfanylpropyl)acetamide
CID 30229569
N-(3-benzylsulfanylpropyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30228980
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43892379
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43892382
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30175211
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-pentylacetamide
CID 21372135
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43897443
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43896767

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanylpropyl)-2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide?
The IUPAC name of N-(3-benzylsulfanylpropyl)-2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide (CID 43897203) is N-(3-benzylsulfanylpropyl)-2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide.
What is the SMILES notation for N-(3-benzylsulfanylpropyl)-2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide?
The canonical SMILES for N-(3-benzylsulfanylpropyl)-2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide is CCOc1ccc(N(CC(=O)NCCCSCc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of N-(3-benzylsulfanylpropyl)-2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide?
The InChIKey is DZJZEUKJNDYSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN2O4S2/c1-2-33-24-13-11-23(12-14-24)29(35(31,32)25-15-9-22(27)10-16-25)19-26(30)28-17-6-18-34-20-21-7-4-3-5-8-21/h3-5,7-16H,2,6,17-20H2,1H3,(H,28,30).
What are the key properties of N-(3-benzylsulfanylpropyl)-2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide?
N-(3-benzylsulfanylpropyl)-2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide has a molecular weight of 577.57 g/mol, XLogP of 5.48, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfanylpropyl)-2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide is sourced from PubChem (CID 43897203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).