N-[3-[(4-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide

C23H32N2O3S2 — CID 30301142

IUPACN-[3-[(4-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
SMILESCc1ccc(CSCCCNC(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C23H32N2O3S2/c1-18(2)21-8-5-6-9-22(21)25(30(4,27)28)16-23(26)24-14-7-15-29-17-20-12-10-19(3)11-13-20/h5-6,8-13,18H,7,14-17H2,1-4H3,(H,24,26)
InChIKeyDXPPFCMRQBRDEV-UHFFFAOYSA-N
MW448.65 g/mol
LogP4.32
Rot. Bonds11

About N-[3-[(4-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide

N-[3-[(4-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide (PubChem CID 30301142) has the molecular formula C23H32N2O3S2 and a molecular weight of 448.65 g/mol. Its IUPAC name is N-[3-[(4-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide.

Molecular Properties

Compound NameN-[3-[(4-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
PubChem CID30301142
Molecular FormulaC23H32N2O3S2
Molecular Weight448.65 g/mol
Exact Mass448.19
IUPAC NameN-[3-[(4-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
SMILESCc1ccc(CSCCCNC(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C23H32N2O3S2/c1-18(2)21-8-5-6-9-22(21)25(30(4,27)28)16-23(26)24-14-7-15-29-17-20-12-10-19(3)11-13-20/h5-6,8-13,18H,7,14-17H2,1-4H3,(H,24,26)
InChIKeyDXPPFCMRQBRDEV-UHFFFAOYSA-N
XLogP4.32
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.65
LogP ≤ 54.32
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-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
CID 30263555
2-(2-fluoro-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 30221731
2-(2-methoxy-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2286242
N-(3-benzylsulfanylpropyl)-2-(2-bromo-N-methylsulfonylanilino)acetamide
CID 30223972
2-(4-ethyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30242436
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
N-(3-benzylsulfanylpropyl)-2-(N-methylsulfonylanilino)acetamide
CID 30217365
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30223080
2-(N-methylsulfonyl-2-propan-2-ylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 30262952
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 51342896
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-[(4-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide?
The IUPAC name of N-[3-[(4-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide (CID 30301142) is N-[3-[(4-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide.
What is the SMILES notation for N-[3-[(4-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide?
The canonical SMILES for N-[3-[(4-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide is Cc1ccc(CSCCCNC(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of N-[3-[(4-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide?
The InChIKey is DXPPFCMRQBRDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3S2/c1-18(2)21-8-5-6-9-22(21)25(30(4,27)28)16-23(26)24-14-7-15-29-17-20-12-10-19(3)11-13-20/h5-6,8-13,18H,7,14-17H2,1-4H3,(H,24,26).
What are the key properties of N-[3-[(4-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide?
N-[3-[(4-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide has a molecular weight of 448.65 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide is sourced from PubChem (CID 30301142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).