N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide

C24H31N3O5S2 — CID 30266454

IUPACN-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide
SMILESCc1cccc(CSCCNC(=O)CN(c2ccc(C(=O)N3CCOCC3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C24H31N3O5S2/c1-19-4-3-5-20(16-19)18-33-15-10-25-23(28)17-27(34(2,30)31)22-8-6-21(7-9-22)24(29)26-11-13-32-14-12-26/h3-9,16H,10-15,17-18H2,1-2H3,(H,25,28)
InChIKeyHGEXEIXTHZUUAN-UHFFFAOYSA-N
MW505.66 g/mol
LogP2.28
Rot. Bonds10

About N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide

N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide (PubChem CID 30266454) has the molecular formula C24H31N3O5S2 and a molecular weight of 505.66 g/mol. Its IUPAC name is N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide.

Molecular Properties

Compound NameN-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide
PubChem CID30266454
Molecular FormulaC24H31N3O5S2
Molecular Weight505.66 g/mol
Exact Mass505.17
IUPAC NameN-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide
SMILESCc1cccc(CSCCNC(=O)CN(c2ccc(C(=O)N3CCOCC3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C24H31N3O5S2/c1-19-4-3-5-20(16-19)18-33-15-10-25-23(28)17-27(34(2,30)31)22-8-6-21(7-9-22)24(29)26-11-13-32-14-12-26/h3-9,16H,10-15,17-18H2,1-2H3,(H,25,28)
InChIKeyHGEXEIXTHZUUAN-UHFFFAOYSA-N
XLogP2.28
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]-N-(2-phenylethyl)acetamide
CID 30257352
N-(2-benzylsulfanylethyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 3143366
N-methyl-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide
CID 30255255
N-[(3-ethoxyphenyl)methyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide
CID 30273764
2-(4-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2292030
N-(4-methylphenyl)-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide
CID 30258077
N-[3-(2-chlorophenyl)propyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide
CID 30277293
N-[3-(4-methylpiperidin-1-yl)propyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide
CID 30273526
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 2223195
N-(3-chloro-2-methylphenyl)-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide
CID 30265158
2-(3-methyl-N-methylsulfonylanilino)-N-(2-morpholin-4-ylethyl)acetamide
CID 6493657
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126034988

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide?
The IUPAC name of N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide (CID 30266454) is N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide.
What is the SMILES notation for N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide?
The canonical SMILES for N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide is Cc1cccc(CSCCNC(=O)CN(c2ccc(C(=O)N3CCOCC3)cc2)S(C)(=O)=O)c1.
What is the InChIKey of N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide?
The InChIKey is HGEXEIXTHZUUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S2/c1-19-4-3-5-20(16-19)18-33-15-10-25-23(28)17-27(34(2,30)31)22-8-6-21(7-9-22)24(29)26-11-13-32-14-12-26/h3-9,16H,10-15,17-18H2,1-2H3,(H,25,28).
What are the key properties of N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide?
N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide has a molecular weight of 505.66 g/mol, XLogP of 2.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide is sourced from PubChem (CID 30266454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).