N-methyl-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]propanamide

C21H29F3N4O3S — CID 56509966

IUPACN-methyl-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]propanamide
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCC(=O)N(C)Cc2nccn2CC(F)(F)F)c(C)c1C
InChIInChI=1S/C21H29F3N4O3S/c1-13-14(2)16(4)20(17(5)15(13)3)32(30,31)26-8-7-19(29)27(6)11-18-25-9-10-28(18)12-21(22,23)24/h9-10,26H,7-8,11-12H2,1-6H3
InChIKeyMZWHRHSUQHNUAH-UHFFFAOYSA-N
MW474.55 g/mol
LogP3.31
Rot. Bonds8

About N-methyl-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]propanamide

N-methyl-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]propanamide (PubChem CID 56509966) has the molecular formula C21H29F3N4O3S and a molecular weight of 474.55 g/mol. Its IUPAC name is N-methyl-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]propanamide.

Molecular Properties

Compound NameN-methyl-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]propanamide
PubChem CID56509966
Molecular FormulaC21H29F3N4O3S
Molecular Weight474.55 g/mol
Exact Mass474.19
IUPAC NameN-methyl-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]propanamide
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCC(=O)N(C)Cc2nccn2CC(F)(F)F)c(C)c1C
InChIInChI=1S/C21H29F3N4O3S/c1-13-14(2)16(4)20(17(5)15(13)3)32(30,31)26-8-7-19(29)27(6)11-18-25-9-10-28(18)12-21(22,23)24/h9-10,26H,7-8,11-12H2,1-6H3
InChIKeyMZWHRHSUQHNUAH-UHFFFAOYSA-N
XLogP3.31
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]propanamide?
The IUPAC name of N-methyl-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]propanamide (CID 56509966) is N-methyl-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]propanamide.
What is the SMILES notation for N-methyl-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]propanamide?
The canonical SMILES for N-methyl-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]propanamide is Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)N(C)Cc2nccn2CC(F)(F)F)c(C)c1C.
What is the InChIKey of N-methyl-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]propanamide?
The InChIKey is MZWHRHSUQHNUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4O3S/c1-13-14(2)16(4)20(17(5)15(13)3)32(30,31)26-8-7-19(29)27(6)11-18-25-9-10-28(18)12-21(22,23)24/h9-10,26H,7-8,11-12H2,1-6H3.
What are the key properties of N-methyl-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]propanamide?
N-methyl-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]propanamide has a molecular weight of 474.55 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]propanamide is sourced from PubChem (CID 56509966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).