2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

C18H20ClFN2O3S2 — CID 2228271

IUPAC2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H20ClFN2O3S2/c1-13-3-6-15(7-4-13)26-10-9-21-18(23)12-22(27(2,24)25)14-5-8-17(20)16(19)11-14/h3-8,11H,9-10,12H2,1-2H3,(H,21,23)
InChIKeyURGKMQPLHIZSFA-UHFFFAOYSA-N
MW430.95 g/mol
LogP3.46
Rot. Bonds8

About 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (PubChem CID 2228271) has the molecular formula C18H20ClFN2O3S2 and a molecular weight of 430.95 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
PubChem CID2228271
Molecular FormulaC18H20ClFN2O3S2
Molecular Weight430.95 g/mol
Exact Mass430.06
IUPAC Name2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C18H20ClFN2O3S2/c1-13-3-6-15(7-4-13)26-10-9-21-18(23)12-22(27(2,24)25)14-5-8-17(20)16(19)11-14/h3-8,11H,9-10,12H2,1-2H3,(H,21,23)
InChIKeyURGKMQPLHIZSFA-UHFFFAOYSA-N
XLogP3.46
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.95
LogP ≤ 53.46
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-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide
CID 30245911
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-propylacetamide
CID 2226135
2-(4-chloro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide
CID 30219768
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 51343725
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3-ethoxypropyl)acetamide
CID 126411249
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 94012819
N-[3-(4-methylphenyl)sulfanylpropyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 30219444
N-[2-(4-chlorophenyl)sulfanylethyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 100654278
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 4179982
N-[3-(4-methylphenyl)sulfanylpropyl]-2-(N-methylsulfonylanilino)acetamide
CID 30217353
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2267149
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30248640

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The IUPAC name of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (CID 2228271) is 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The canonical SMILES for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is Cc1ccc(SCCNC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The InChIKey is URGKMQPLHIZSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O3S2/c1-13-3-6-15(7-4-13)26-10-9-21-18(23)12-22(27(2,24)25)14-5-8-17(20)16(19)11-14/h3-8,11H,9-10,12H2,1-2H3,(H,21,23).
What are the key properties of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide has a molecular weight of 430.95 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is sourced from PubChem (CID 2228271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).