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

C19H24N2O3S2 — CID 30217365

IUPACN-(3-benzylsulfanylpropyl)-2-(N-methylsulfonylanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCCSCc1ccccc1)c1ccccc1
InChIInChI=1S/C19H24N2O3S2/c1-26(23,24)21(18-11-6-3-7-12-18)15-19(22)20-13-8-14-25-16-17-9-4-2-5-10-17/h2-7,9-12H,8,13-16H2,1H3,(H,20,22)
InChIKeyKVXCTOLUUQPRKU-UHFFFAOYSA-N
MW392.55 g/mol
LogP2.89
Rot. Bonds10

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

N-(3-benzylsulfanylpropyl)-2-(N-methylsulfonylanilino)acetamide (PubChem CID 30217365) has the molecular formula C19H24N2O3S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is N-(3-benzylsulfanylpropyl)-2-(N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(3-benzylsulfanylpropyl)-2-(N-methylsulfonylanilino)acetamide
PubChem CID30217365
Molecular FormulaC19H24N2O3S2
Molecular Weight392.55 g/mol
Exact Mass392.12
IUPAC NameN-(3-benzylsulfanylpropyl)-2-(N-methylsulfonylanilino)acetamide
SMILESCS(=O)(=O)N(CC(=O)NCCCSCc1ccccc1)c1ccccc1
InChIInChI=1S/C19H24N2O3S2/c1-26(23,24)21(18-11-6-3-7-12-18)15-19(22)20-13-8-14-25-16-17-9-4-2-5-10-17/h2-7,9-12H,8,13-16H2,1H3,(H,20,22)
InChIKeyKVXCTOLUUQPRKU-UHFFFAOYSA-N
XLogP2.89
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 52.89
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

N-(3-benzylsulfanylpropyl)-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 30230300
N-(3-benzylsulfanylpropyl)-2-(4-tert-butyl-N-methylsulfonylanilino)acetamide
CID 30253995
N-(3-benzylsulfanylpropyl)-2-(2-bromo-N-methylsulfonylanilino)acetamide
CID 30223972
N-(3-benzylsulfanylpropyl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 30243383
2-(4-ethyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30242436
N-(2-benzylsulfanylethyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 3143366
2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219674
2-(4-bromo-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219983
N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 43897342
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-(3-benzylsulfanylpropyl)acetamide
CID 30229569
N-(3-benzylsulfanylpropyl)-2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 30222620
2-(3-acetyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30246847

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanylpropyl)-2-(N-methylsulfonylanilino)acetamide?
The IUPAC name of N-(3-benzylsulfanylpropyl)-2-(N-methylsulfonylanilino)acetamide (CID 30217365) is N-(3-benzylsulfanylpropyl)-2-(N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-(3-benzylsulfanylpropyl)-2-(N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-(3-benzylsulfanylpropyl)-2-(N-methylsulfonylanilino)acetamide is CS(=O)(=O)N(CC(=O)NCCCSCc1ccccc1)c1ccccc1.
What is the InChIKey of N-(3-benzylsulfanylpropyl)-2-(N-methylsulfonylanilino)acetamide?
The InChIKey is KVXCTOLUUQPRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S2/c1-26(23,24)21(18-11-6-3-7-12-18)15-19(22)20-13-8-14-25-16-17-9-4-2-5-10-17/h2-7,9-12H,8,13-16H2,1H3,(H,20,22).
What are the key properties of N-(3-benzylsulfanylpropyl)-2-(N-methylsulfonylanilino)acetamide?
N-(3-benzylsulfanylpropyl)-2-(N-methylsulfonylanilino)acetamide has a molecular weight of 392.55 g/mol, XLogP of 2.89, 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-(N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 30217365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).