N-(3-benzylsulfanylpropyl)-2-(4-iodo-N-methylsulfonylanilino)acetamide

C19H23IN2O3S2 — CID 30230300

IUPACN-(3-benzylsulfanylpropyl)-2-(4-iodo-N-methylsulfonylanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCCSCc1ccccc1)c1ccc(I)cc1
InChIInChI=1S/C19H23IN2O3S2/c1-27(24,25)22(18-10-8-17(20)9-11-18)14-19(23)21-12-5-13-26-15-16-6-3-2-4-7-16/h2-4,6-11H,5,12-15H2,1H3,(H,21,23)
InChIKeyWEXDPXIXJMZBGJ-UHFFFAOYSA-N
MW518.44 g/mol
LogP3.50
Rot. Bonds10

About N-(3-benzylsulfanylpropyl)-2-(4-iodo-N-methylsulfonylanilino)acetamide

N-(3-benzylsulfanylpropyl)-2-(4-iodo-N-methylsulfonylanilino)acetamide (PubChem CID 30230300) has the molecular formula C19H23IN2O3S2 and a molecular weight of 518.44 g/mol. Its IUPAC name is N-(3-benzylsulfanylpropyl)-2-(4-iodo-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(3-benzylsulfanylpropyl)-2-(4-iodo-N-methylsulfonylanilino)acetamide
PubChem CID30230300
Molecular FormulaC19H23IN2O3S2
Molecular Weight518.44 g/mol
Exact Mass518.02
IUPAC NameN-(3-benzylsulfanylpropyl)-2-(4-iodo-N-methylsulfonylanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCCSCc1ccccc1)c1ccc(I)cc1
InChIInChI=1S/C19H23IN2O3S2/c1-27(24,25)22(18-10-8-17(20)9-11-18)14-19(23)21-12-5-13-26-15-16-6-3-2-4-7-16/h2-4,6-11H,5,12-15H2,1H3,(H,21,23)
InChIKeyWEXDPXIXJMZBGJ-UHFFFAOYSA-N
XLogP3.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-benzylsulfanylpropyl)-2-(N-methylsulfonylanilino)acetamide
CID 30217365
N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 43897342
N-(3-benzylsulfanylpropyl)-2-(4-tert-butyl-N-methylsulfonylanilino)acetamide
CID 30253995
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 43897340
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43897828
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126034988
2-(4-ethyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30242436
N-(3-benzylsulfanylpropyl)-2-(2-bromo-N-methylsulfonylanilino)acetamide
CID 30223972
N-(3-benzylsulfanylpropyl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 30243383
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30219235
2-(4-bromo-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219983
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-(3-benzylsulfanylpropyl)acetamide
CID 30229569

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanylpropyl)-2-(4-iodo-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-(3-benzylsulfanylpropyl)-2-(4-iodo-N-methylsulfonylanilino)acetamide (CID 30230300) is N-(3-benzylsulfanylpropyl)-2-(4-iodo-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-(3-benzylsulfanylpropyl)-2-(4-iodo-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-(3-benzylsulfanylpropyl)-2-(4-iodo-N-methylsulfonylanilino)acetamide is CS(=O)(=O)N(CC(=O)NCCCSCc1ccccc1)c1ccc(I)cc1.
What is the InChIKey of N-(3-benzylsulfanylpropyl)-2-(4-iodo-N-methylsulfonylanilino)acetamide?
The InChIKey is WEXDPXIXJMZBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23IN2O3S2/c1-27(24,25)22(18-10-8-17(20)9-11-18)14-19(23)21-12-5-13-26-15-16-6-3-2-4-7-16/h2-4,6-11H,5,12-15H2,1H3,(H,21,23).
What are the key properties of N-(3-benzylsulfanylpropyl)-2-(4-iodo-N-methylsulfonylanilino)acetamide?
N-(3-benzylsulfanylpropyl)-2-(4-iodo-N-methylsulfonylanilino)acetamide has a molecular weight of 518.44 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfanylpropyl)-2-(4-iodo-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 30230300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).