N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-fluorophenyl)sulfanylpropanamide

C18H21FN2O3S2 — CID 4788952

IUPACN-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-fluorophenyl)sulfanylpropanamide
SMILESCc1ccc(NC(=O)CCSc2ccc(F)cc2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C18H21FN2O3S2/c1-13-4-7-15(12-17(13)26(23,24)21(2)3)20-18(22)10-11-25-16-8-5-14(19)6-9-16/h4-9,12H,10-11H2,1-3H3,(H,20,22)
InChIKeyJQCJFTINBVDPHR-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.51
Rot. Bonds7

About N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-fluorophenyl)sulfanylpropanamide

N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-fluorophenyl)sulfanylpropanamide (PubChem CID 4788952) has the molecular formula C18H21FN2O3S2 and a molecular weight of 396.51 g/mol. Its IUPAC name is N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-fluorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-fluorophenyl)sulfanylpropanamide
PubChem CID4788952
Molecular FormulaC18H21FN2O3S2
Molecular Weight396.51 g/mol
Exact Mass396.10
IUPAC NameN-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-fluorophenyl)sulfanylpropanamide
SMILESCc1ccc(NC(=O)CCSc2ccc(F)cc2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C18H21FN2O3S2/c1-13-4-7-15(12-17(13)26(23,24)21(2)3)20-18(22)10-11-25-16-8-5-14(19)6-9-16/h4-9,12H,10-11H2,1-3H3,(H,20,22)
InChIKeyJQCJFTINBVDPHR-UHFFFAOYSA-N
XLogP3.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methylphenyl)-3-(phenylsulfonyl)propanamide
CID 716755
2-(4-methylphenyl)sulfanyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4789030
1-[(4-methylphenyl)sulfonyl]-N-[3-(methylthio)phenyl]cyclopropanecarboxamide
CID 6621576
2-(4-ethylsulfonylphenyl)-N-[4-[[(2-fluorophenyl)methyl-propylamino]methyl]phenyl]acetamide
CID 141738554
N-[4-(2-p-Tolyl-thiazolidine-3-sulfonyl)-phenyl]-acetamide
CID 645703
N-Ethyl-2-[(4-methylsulfanyl-benzenesulfonyl)-p-tolyl-amino]-acetamide
CID 653351
2-(4-methylphenyl)sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 977816
1-(4-fluorophenyl)sulfonyl-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide
CID 1209552
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-benzylsulfonylacetamide
CID 1292276
N-{3-[methyl(methylsulfonyl)amino]phenyl}-3-[(4-methylphenyl)thio]propanamide
CID 1306784
N~2~-(3-methylphenyl)-N~2~-(methylsulfonyl)-N~1~-[3-(methylthio)phenyl]glycinamide
CID 1308148
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-(3-methylsulfanylphenyl)acetamide
CID 1312376

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-fluorophenyl)sulfanylpropanamide?
The IUPAC name of N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-fluorophenyl)sulfanylpropanamide (CID 4788952) is N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-fluorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-fluorophenyl)sulfanylpropanamide?
The canonical SMILES for N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-fluorophenyl)sulfanylpropanamide is Cc1ccc(NC(=O)CCSc2ccc(F)cc2)cc1S(=O)(=O)N(C)C.
What is the InChIKey of N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-fluorophenyl)sulfanylpropanamide?
The InChIKey is JQCJFTINBVDPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3S2/c1-13-4-7-15(12-17(13)26(23,24)21(2)3)20-18(22)10-11-25-16-8-5-14(19)6-9-16/h4-9,12H,10-11H2,1-3H3,(H,20,22).
What are the key properties of N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-fluorophenyl)sulfanylpropanamide?
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-fluorophenyl)sulfanylpropanamide has a molecular weight of 396.51 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(4-fluorophenyl)sulfanylpropanamide is sourced from PubChem (CID 4788952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).