N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide

C17H15F5N2O3S2 — CID 39951741

IUPACN-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H15F5N2O3S2/c1-8-4-5-9(29(26,27)24(2)3)6-10(8)23-11(25)7-28-17-15(21)13(19)12(18)14(20)16(17)22/h4-6H,7H2,1-3H3,(H,23,25)
InChIKeyGDWLWOTWZHSFBL-UHFFFAOYSA-N
MW454.44 g/mol
LogP3.67
Rot. Bonds6

About N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide

N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide (PubChem CID 39951741) has the molecular formula C17H15F5N2O3S2 and a molecular weight of 454.44 g/mol. Its IUPAC name is N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide
PubChem CID39951741
Molecular FormulaC17H15F5N2O3S2
Molecular Weight454.44 g/mol
Exact Mass454.04
IUPAC NameN-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H15F5N2O3S2/c1-8-4-5-9(29(26,27)24(2)3)6-10(8)23-11(25)7-28-17-15(21)13(19)12(18)14(20)16(17)22/h4-6H,7H2,1-3H3,(H,23,25)
InChIKeyGDWLWOTWZHSFBL-UHFFFAOYSA-N
XLogP3.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide
CID 4243618
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7785128
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 8899935
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-phenylacetamide
CID 7689071
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(prop-2-enylamino)acetamide
CID 78908238
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[ethylsulfonyl(methyl)amino]acetamide
CID 100784760
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24591635
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135443878
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide
CID 16541797
1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea
CID 5009471
2-[5-(dimethylsulfamoyl)-2-methylanilino]-N-(4-methylphenyl)acetamide
CID 9100484
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 4983753

Frequently Asked Questions

What is the IUPAC name of N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide?
The IUPAC name of N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide (CID 39951741) is N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide?
The canonical SMILES for N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide is Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide?
The InChIKey is GDWLWOTWZHSFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F5N2O3S2/c1-8-4-5-9(29(26,27)24(2)3)6-10(8)23-11(25)7-28-17-15(21)13(19)12(18)14(20)16(17)22/h4-6H,7H2,1-3H3,(H,23,25).
What are the key properties of N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide?
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide has a molecular weight of 454.44 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide is sourced from PubChem (CID 39951741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).