N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

C19H23F3N4O3S2 — CID 46540580

IUPACN-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)C(C)Sc2nccc(C(F)(F)F)n2)ccc1C
InChIInChI=1S/C19H23F3N4O3S2/c1-5-26(6-2)31(28,29)15-11-14(8-7-12(15)3)24-17(27)13(4)30-18-23-10-9-16(25-18)19(20,21)22/h7-11,13H,5-6H2,1-4H3,(H,24,27)
InChIKeyIWRQLOQLHOVYKY-UHFFFAOYSA-N
MW476.55 g/mol
LogP3.95
Rot. Bonds8

About N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 46540580) has the molecular formula C19H23F3N4O3S2 and a molecular weight of 476.55 g/mol. Its IUPAC name is N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID46540580
Molecular FormulaC19H23F3N4O3S2
Molecular Weight476.55 g/mol
Exact Mass476.12
IUPAC NameN-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)C(C)Sc2nccc(C(F)(F)F)n2)ccc1C
InChIInChI=1S/C19H23F3N4O3S2/c1-5-26(6-2)31(28,29)15-11-14(8-7-12(15)3)24-17(27)13(4)30-18-23-10-9-16(25-18)19(20,21)22/h7-11,13H,5-6H2,1-4H3,(H,24,27)
InChIKeyIWRQLOQLHOVYKY-UHFFFAOYSA-N
XLogP3.95
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 46519193
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42972205
N-(4-sulfamoylphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 46519227
(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 8706447
(2R)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 25407940
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-quinazolin-4-ylsulfanylpropanamide
CID 42968880
(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 41101694
ethyl 2-[1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl]sulfanylacetate
CID 42971989
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 26521141
N-[3-(diethylsulfamoyl)-4-methylphenyl]-4-(trifluoromethyl)benzamide
CID 7688995
(2R)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-pyrrolidin-1-ium-1-ylpropanamide
CID 8901543
N,N-di(propan-2-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 75799947

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 46540580) is N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is CCN(CC)S(=O)(=O)c1cc(NC(=O)C(C)Sc2nccc(C(F)(F)F)n2)ccc1C.
What is the InChIKey of N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is IWRQLOQLHOVYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O3S2/c1-5-26(6-2)31(28,29)15-11-14(8-7-12(15)3)24-17(27)13(4)30-18-23-10-9-16(25-18)19(20,21)22/h7-11,13H,5-6H2,1-4H3,(H,24,27).
What are the key properties of N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 476.55 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 46540580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).