(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[methyl-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]sulfonylamino]cyclohexyl]acetamide

C22H33F3N4O5S2 — CID 70337082

IUPAC(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[methyl-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]sulfonylamino]cyclohexyl]acetamide
SMILESCN(C(=O)[C@@H](N)C1CCC(N(C)S(=O)(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2)CC1)C1CCC1
InChIInChI=1S/C22H33F3N4O5S2/c1-28(17-4-3-5-17)21(30)20(26)15-6-10-18(11-7-15)29(2)36(33,34)19-12-8-16(9-13-19)27-35(31,32)14-22(23,24)25/h8-9,12-13,15,17-18,20,27H,3-7,10-11,14,26H2,1-2H3/t15?,18?,20-/m0/s1
InChIKeyGVIJYBMCNLLCRC-UPQHMETBSA-N
MW554.66 g/mol
LogP2.51
Rot. Bonds9

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

(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[methyl-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]sulfonylamino]cyclohexyl]acetamide (PubChem CID 70337082) has the molecular formula C22H33F3N4O5S2 and a molecular weight of 554.66 g/mol. Its IUPAC name is (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[methyl-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]sulfonylamino]cyclohexyl]acetamide.

Molecular Properties

Compound Name(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[methyl-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]sulfonylamino]cyclohexyl]acetamide
PubChem CID70337082
Molecular FormulaC22H33F3N4O5S2
Molecular Weight554.66 g/mol
Exact Mass554.18
IUPAC Name(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[methyl-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]sulfonylamino]cyclohexyl]acetamide
SMILESCN(C(=O)[C@@H](N)C1CCC(N(C)S(=O)(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2)CC1)C1CCC1
InChIInChI=1S/C22H33F3N4O5S2/c1-28(17-4-3-5-17)21(30)20(26)15-6-10-18(11-7-15)29(2)36(33,34)19-12-8-16(9-13-19)27-35(31,32)14-22(23,24)25/h8-9,12-13,15,17-18,20,27H,3-7,10-11,14,26H2,1-2H3/t15?,18?,20-/m0/s1
InChIKeyGVIJYBMCNLLCRC-UPQHMETBSA-N
XLogP2.51
TPSA129.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.66
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[cyclopropyl(methyl)sulfamoyl]phenyl]-3,3,3-trifluoropropanamide
CID 71879297
[4-[cyclohexyl(methyl)sulfamoyl]phenyl]urea
CID 135231517
(2S)-2-amino-N-cyclobutyl-N-methyl-2-(4-methylcyclohexyl)acetamide
CID 70337039
2-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]acetic acid
CID 70337796
(2S)-2-amino-2-cyclohexyl-N-cyclopentyl-N-methylacetamide
CID 70337102
4-(1-aminoethyl)-N-cyclohexyl-N-methylbenzenesulfonamide
CID 43110382
(2S)-2-amino-N-cyclobutyl-2-[4-(hydroxymethyl)cyclohexyl]-N-methylacetamide
CID 70337489
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[(2-phenylacetyl)amino]cyclohexyl]acetamide
CID 70338370
4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]-N-[3-(methanesulfonamido)phenyl]-N-methylcyclohexane-1-carboxamide
CID 70338488
4-[cyclopentyl(methyl)sulfamoyl]-N-(4-fluorophenyl)benzamide
CID 7656086
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]acetamide
CID 70337947
4-[cyclopentyl(methyl)sulfamoyl]benzoic acid
CID 43213257

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[methyl-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]sulfonylamino]cyclohexyl]acetamide?
The IUPAC name of (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[methyl-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]sulfonylamino]cyclohexyl]acetamide (CID 70337082) is (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[methyl-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]sulfonylamino]cyclohexyl]acetamide.
What is the SMILES notation for (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[methyl-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]sulfonylamino]cyclohexyl]acetamide?
The canonical SMILES for (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[methyl-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]sulfonylamino]cyclohexyl]acetamide is CN(C(=O)[C@@H](N)C1CCC(N(C)S(=O)(=O)c2ccc(NS(=O)(=O)CC(F)(F)F)cc2)CC1)C1CCC1.
What is the InChIKey of (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[methyl-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]sulfonylamino]cyclohexyl]acetamide?
The InChIKey is GVIJYBMCNLLCRC-UPQHMETBSA-N. The full InChI is InChI=1S/C22H33F3N4O5S2/c1-28(17-4-3-5-17)21(30)20(26)15-6-10-18(11-7-15)29(2)36(33,34)19-12-8-16(9-13-19)27-35(31,32)14-22(23,24)25/h8-9,12-13,15,17-18,20,27H,3-7,10-11,14,26H2,1-2H3/t15?,18?,20-/m0/s1.
What are the key properties of (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[methyl-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]sulfonylamino]cyclohexyl]acetamide?
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[methyl-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]sulfonylamino]cyclohexyl]acetamide has a molecular weight of 554.66 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[methyl-[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]sulfonylamino]cyclohexyl]acetamide is sourced from PubChem (CID 70337082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).