N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide

C25H27ClN2O4S2 — CID 30263518

IUPACN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccc(Cl)cc2)c2ccccc2)cc1C
InChIInChI=1S/C25H27ClN2O4S2/c1-19-16-23(12-13-24(19)32-2)34(30,31)28(22-6-4-3-5-7-22)17-25(29)27-14-15-33-18-20-8-10-21(26)11-9-20/h3-13,16H,14-15,17-18H2,1-2H3,(H,27,29)
InChIKeyLXOTYJZYUSCMGM-UHFFFAOYSA-N
MW519.09 g/mol
LogP4.90
Rot. Bonds11

About N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide (PubChem CID 30263518) has the molecular formula C25H27ClN2O4S2 and a molecular weight of 519.09 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
PubChem CID30263518
Molecular FormulaC25H27ClN2O4S2
Molecular Weight519.09 g/mol
Exact Mass518.11
IUPAC NameN-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccc(Cl)cc2)c2ccccc2)cc1C
InChIInChI=1S/C25H27ClN2O4S2/c1-19-16-23(12-13-24(19)32-2)34(30,31)28(22-6-4-3-5-7-22)17-25(29)27-14-15-33-18-20-8-10-21(26)11-9-20/h3-13,16H,14-15,17-18H2,1-2H3,(H,27,29)
InChIKeyLXOTYJZYUSCMGM-UHFFFAOYSA-N
XLogP4.90
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.09
LogP ≤ 54.90
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-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
CID 43899692
N-[(4-chlorophenyl)methyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
CID 30263600
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 126184429
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51344673
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-(2-benzylsulfanylethyl)acetamide
CID 3729439
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetamide
CID 5200887
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51345054
N-butyl-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
CID 30269196
N-[3-(dimethylamino)propyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
CID 30271841
2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126033568
N-(3-benzylsulfanylpropyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30228980
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51345499

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide (CID 30263518) is N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccc(Cl)cc2)c2ccccc2)cc1C.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide?
The InChIKey is LXOTYJZYUSCMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4S2/c1-19-16-23(12-13-24(19)32-2)34(30,31)28(22-6-4-3-5-7-22)17-25(29)27-14-15-33-18-20-8-10-21(26)11-9-20/h3-13,16H,14-15,17-18H2,1-2H3,(H,27,29).
What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide?
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 519.09 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 30263518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).