N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide

C26H29ClN2O4S2 — CID 43897049

IUPACN-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2cccc(Cl)c2)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H29ClN2O4S2/c1-20-7-9-23(10-8-20)29(35(31,32)25-13-11-24(33-2)12-14-25)18-26(30)28-15-4-16-34-19-21-5-3-6-22(27)17-21/h3,5-14,17H,4,15-16,18-19H2,1-2H3,(H,28,30)
InChIKeyYNGJCDWOMNZWSS-UHFFFAOYSA-N
MW533.12 g/mol
LogP5.29
Rot. Bonds12

About N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide

N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide (PubChem CID 43897049) has the molecular formula C26H29ClN2O4S2 and a molecular weight of 533.12 g/mol. Its IUPAC name is N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide.

Molecular Properties

Compound NameN-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
PubChem CID43897049
Molecular FormulaC26H29ClN2O4S2
Molecular Weight533.12 g/mol
Exact Mass532.13
IUPAC NameN-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2cccc(Cl)c2)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H29ClN2O4S2/c1-20-7-9-23(10-8-20)29(35(31,32)25-13-11-24(33-2)12-14-25)18-26(30)28-15-4-16-34-19-21-5-3-6-22(27)17-21/h3,5-14,17H,4,15-16,18-19H2,1-2H3,(H,28,30)
InChIKeyYNGJCDWOMNZWSS-UHFFFAOYSA-N
XLogP5.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.12
LogP ≤ 55.29
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

N-(3-benzylsulfanylpropyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30228980
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43894587
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43894004
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126411723
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43892382
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126031312
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43881238
N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 30228683
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-(3-methoxyphenyl)propyl]acetamide
CID 30213762
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30175211
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30249470
2-[N-(benzenesulfonyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30174110

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide?
The IUPAC name of N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide (CID 43897049) is N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide.
What is the SMILES notation for N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide?
The canonical SMILES for N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2cccc(Cl)c2)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide?
The InChIKey is YNGJCDWOMNZWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O4S2/c1-20-7-9-23(10-8-20)29(35(31,32)25-13-11-24(33-2)12-14-25)18-26(30)28-15-4-16-34-19-21-5-3-6-22(27)17-21/h3,5-14,17H,4,15-16,18-19H2,1-2H3,(H,28,30).
What are the key properties of N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide?
N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide has a molecular weight of 533.12 g/mol, XLogP of 5.29, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide is sourced from PubChem (CID 43897049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).