2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide

C18H21ClN2O3S2 — CID 2281691

IUPAC2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
SMILESCc1cc(Cl)ccc1N(CC(=O)NCCSc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C18H21ClN2O3S2/c1-14-12-15(19)8-9-17(14)21(26(2,23)24)13-18(22)20-10-11-25-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,20,22)
InChIKeyPKOBJDUSGKARTM-UHFFFAOYSA-N
MW412.96 g/mol
LogP3.32
Rot. Bonds8

About 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide

2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide (PubChem CID 2281691) has the molecular formula C18H21ClN2O3S2 and a molecular weight of 412.96 g/mol. Its IUPAC name is 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
PubChem CID2281691
Molecular FormulaC18H21ClN2O3S2
Molecular Weight412.96 g/mol
Exact Mass412.07
IUPAC Name2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
SMILESCc1cc(Cl)ccc1N(CC(=O)NCCSc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C18H21ClN2O3S2/c1-14-12-15(19)8-9-17(14)21(26(2,23)24)13-18(22)20-10-11-25-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,20,22)
InChIKeyPKOBJDUSGKARTM-UHFFFAOYSA-N
XLogP3.32
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.96
LogP ≤ 53.32
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

2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30222610
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)acetamide
CID 3700532
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126034408
N-(3-benzylsulfanylpropyl)-2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 30222620
2-(2-ethyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 51342626
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 4179982
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide
CID 3154152
2-(2-methoxy-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 2261372
N-(2-benzylsulfanylethyl)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 51342885
2-(N-methylsulfonyl-2-propan-2-ylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 30262952
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methylpropyl)acetamide
CID 30168964
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)acetamide
CID 1315120

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide?
The IUPAC name of 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide (CID 2281691) is 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide.
What is the SMILES notation for 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide?
The canonical SMILES for 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide is Cc1cc(Cl)ccc1N(CC(=O)NCCSc1ccccc1)S(C)(=O)=O.
What is the InChIKey of 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide?
The InChIKey is PKOBJDUSGKARTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3S2/c1-14-12-15(19)8-9-17(14)21(26(2,23)24)13-18(22)20-10-11-25-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,20,22).
What are the key properties of 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide?
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide has a molecular weight of 412.96 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide is sourced from PubChem (CID 2281691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).