N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide

C26H30N2O4S2 — CID 2929007

IUPACN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESCc1ccc(CSCCNC(=O)C(C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C26H30N2O4S2/c1-20-9-11-22(12-10-20)19-33-18-17-27-26(29)21(2)28(34(3,30)31)23-13-15-25(16-14-23)32-24-7-5-4-6-8-24/h4-16,21H,17-19H2,1-3H3,(H,27,29)
InChIKeyFLOPKLPFCYPBPA-UHFFFAOYSA-N
MW498.67 g/mol
LogP4.99
Rot. Bonds11

About N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide

N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (PubChem CID 2929007) has the molecular formula C26H30N2O4S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.

Molecular Properties

Compound NameN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
PubChem CID2929007
Molecular FormulaC26H30N2O4S2
Molecular Weight498.67 g/mol
Exact Mass498.16
IUPAC NameN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
SMILESCc1ccc(CSCCNC(=O)C(C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C26H30N2O4S2/c1-20-9-11-22(12-10-20)19-33-18-17-27-26(29)21(2)28(34(3,30)31)23-13-15-25(16-14-23)32-24-7-5-4-6-8-24/h4-16,21H,17-19H2,1-3H3,(H,27,29)
InChIKeyFLOPKLPFCYPBPA-UHFFFAOYSA-N
XLogP4.99
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 54.99
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

(2R)-N-(2-benzylsulfanylethyl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126031870
(2R)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 7297206
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 126413449
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 51342980
2-(2-fluoro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 132667453
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 132672533
2-(4-methyl-N-methylsulfonylanilino)-N-(4-phenoxyphenyl)propanamide
CID 2964511
(2S)-N-[(1S)-1-(4-methylphenyl)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 93486888
(2R)-N-[(1R)-1-(4-methylphenyl)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 93486883
N-[2-(3,4-dimethylphenoxy)ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 133185401
(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-(pyridin-4-ylmethyl)propanamide
CID 1079324
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 132673314

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide (CID 2929007) is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide.
What is the SMILES notation for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The canonical SMILES for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide is Cc1ccc(CSCCNC(=O)C(C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
The InChIKey is FLOPKLPFCYPBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4S2/c1-20-9-11-22(12-10-20)19-33-18-17-27-26(29)21(2)28(34(3,30)31)23-13-15-25(16-14-23)32-24-7-5-4-6-8-24/h4-16,21H,17-19H2,1-3H3,(H,27,29).
What are the key properties of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide?
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide has a molecular weight of 498.67 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide is sourced from PubChem (CID 2929007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).