N-cyclobutyl-N-methyl-2-[4-[[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]sulfanylmethyl]cyclohexyl]acetamide

C22H31F3N2O3S2 — CID 90736648

IUPACN-cyclobutyl-N-methyl-2-[4-[[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]sulfanylmethyl]cyclohexyl]acetamide
SMILESCN(C(=O)CC1CCC(CSc2ccc(NS(=O)(=O)CC(F)(F)F)cc2)CC1)C1CCC1
InChIInChI=1S/C22H31F3N2O3S2/c1-27(19-3-2-4-19)21(28)13-16-5-7-17(8-6-16)14-31-20-11-9-18(10-12-20)26-32(29,30)15-22(23,24)25/h9-12,16-17,19,26H,2-8,13-15H2,1H3
InChIKeyWZDPTAGMDXHSEF-UHFFFAOYSA-N
MW492.63 g/mol
LogP5.29
Rot. Bonds9

About N-cyclobutyl-N-methyl-2-[4-[[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]sulfanylmethyl]cyclohexyl]acetamide

N-cyclobutyl-N-methyl-2-[4-[[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]sulfanylmethyl]cyclohexyl]acetamide (PubChem CID 90736648) has the molecular formula C22H31F3N2O3S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is N-cyclobutyl-N-methyl-2-[4-[[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]sulfanylmethyl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-cyclobutyl-N-methyl-2-[4-[[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]sulfanylmethyl]cyclohexyl]acetamide
PubChem CID90736648
Molecular FormulaC22H31F3N2O3S2
Molecular Weight492.63 g/mol
Exact Mass492.17
IUPAC NameN-cyclobutyl-N-methyl-2-[4-[[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]sulfanylmethyl]cyclohexyl]acetamide
SMILESCN(C(=O)CC1CCC(CSc2ccc(NS(=O)(=O)CC(F)(F)F)cc2)CC1)C1CCC1
InChIInChI=1S/C22H31F3N2O3S2/c1-27(19-3-2-4-19)21(28)13-16-5-7-17(8-6-16)14-31-20-11-9-18(10-12-20)26-32(29,30)15-22(23,24)25/h9-12,16-17,19,26H,2-8,13-15H2,1H3
InChIKeyWZDPTAGMDXHSEF-UHFFFAOYSA-N
XLogP5.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-N-methyl-2-[4-[[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]sulfanylmethyl]cyclohexyl]acetamide?
The IUPAC name of N-cyclobutyl-N-methyl-2-[4-[[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]sulfanylmethyl]cyclohexyl]acetamide (CID 90736648) is N-cyclobutyl-N-methyl-2-[4-[[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]sulfanylmethyl]cyclohexyl]acetamide.
What is the SMILES notation for N-cyclobutyl-N-methyl-2-[4-[[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]sulfanylmethyl]cyclohexyl]acetamide?
The canonical SMILES for N-cyclobutyl-N-methyl-2-[4-[[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]sulfanylmethyl]cyclohexyl]acetamide is CN(C(=O)CC1CCC(CSc2ccc(NS(=O)(=O)CC(F)(F)F)cc2)CC1)C1CCC1.
What is the InChIKey of N-cyclobutyl-N-methyl-2-[4-[[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]sulfanylmethyl]cyclohexyl]acetamide?
The InChIKey is WZDPTAGMDXHSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N2O3S2/c1-27(19-3-2-4-19)21(28)13-16-5-7-17(8-6-16)14-31-20-11-9-18(10-12-20)26-32(29,30)15-22(23,24)25/h9-12,16-17,19,26H,2-8,13-15H2,1H3.
What are the key properties of N-cyclobutyl-N-methyl-2-[4-[[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]sulfanylmethyl]cyclohexyl]acetamide?
N-cyclobutyl-N-methyl-2-[4-[[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]sulfanylmethyl]cyclohexyl]acetamide has a molecular weight of 492.63 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-N-methyl-2-[4-[[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]sulfanylmethyl]cyclohexyl]acetamide is sourced from PubChem (CID 90736648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).