N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

C16H16ClF3N4O3S2 — CID 46519193

IUPACN-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCC(Sc1nccc(C(F)(F)F)n1)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C16H16ClF3N4O3S2/c1-9(28-15-21-7-6-13(23-15)16(18,19)20)14(25)22-10-4-5-11(17)12(8-10)29(26,27)24(2)3/h4-9H,1-3H3,(H,22,25)
InChIKeyYRMJRAWMDVSRRN-UHFFFAOYSA-N
MW468.91 g/mol
LogP3.52
Rot. Bonds6

About N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 46519193) has the molecular formula C16H16ClF3N4O3S2 and a molecular weight of 468.91 g/mol. Its IUPAC name is N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID46519193
Molecular FormulaC16H16ClF3N4O3S2
Molecular Weight468.91 g/mol
Exact Mass468.03
IUPAC NameN-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCC(Sc1nccc(C(F)(F)F)n1)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C16H16ClF3N4O3S2/c1-9(28-15-21-7-6-13(23-15)16(18,19)20)14(25)22-10-4-5-11(17)12(8-10)29(26,27)24(2)3/h4-9H,1-3H3,(H,22,25)
InChIKeyYRMJRAWMDVSRRN-UHFFFAOYSA-N
XLogP3.52
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.91
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 46540580
N-(4-sulfamoylphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 46519227
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 43014157
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 55771812
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 46617238
N-(5-chloro-2-methoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 134026484
N,N-di(propan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 75799947
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55418227
N-(3-amino-4-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropanamide
CID 62268721
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
CID 46601417
(2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide
CID 9250051
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]propanamide
CID 55426440

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 46519193) is N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is CC(Sc1nccc(C(F)(F)F)n1)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1.
What is the InChIKey of N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is YRMJRAWMDVSRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4O3S2/c1-9(28-15-21-7-6-13(23-15)16(18,19)20)14(25)22-10-4-5-11(17)12(8-10)29(26,27)24(2)3/h4-9H,1-3H3,(H,22,25).
What are the key properties of N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 468.91 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 46519193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).