N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C28H32F3N5O5S2 — CID 99686561

IUPACN-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H32F3N5O5S2/c1-19-5-2-3-8-24(19)32-25(37)18-42-27-34-33-26(36(27)21-9-11-22(12-10-21)41-28(29,30)31)20-6-4-7-23(17-20)43(38,39)35-13-15-40-16-14-35/h4,6-7,9-12,17,19,24H,2-3,5,8,13-16,18H2,1H3,(H,32,37)/t19-,24+/m1/s1
InChIKeyOESQBFSQIBWIGQ-DVECYGJZSA-N
MW639.72 g/mol
LogP4.64
Rot. Bonds9

About N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 99686561) has the molecular formula C28H32F3N5O5S2 and a molecular weight of 639.72 g/mol. Its IUPAC name is N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID99686561
Molecular FormulaC28H32F3N5O5S2
Molecular Weight639.72 g/mol
Exact Mass639.18
IUPAC NameN-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H32F3N5O5S2/c1-19-5-2-3-8-24(19)32-25(37)18-42-27-34-33-26(36(27)21-9-11-22(12-10-21)41-28(29,30)31)20-6-4-7-23(17-20)43(38,39)35-13-15-40-16-14-35/h4,6-7,9-12,17,19,24H,2-3,5,8,13-16,18H2,1H3,(H,32,37)/t19-,24+/m1/s1
InChIKeyOESQBFSQIBWIGQ-DVECYGJZSA-N
XLogP4.64
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.72
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 5115058
N-(3-chloro-2-methylphenyl)-2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4018807
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 8871074
2-[[4-(4-fluorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 2478507
N-cycloheptyl-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[(1S)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 98413485
N-(2,3-dimethylcyclohexyl)-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4528163
2-[[4-cyclopentyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 27917837
N-(2-methylcyclohexyl)-2-(3-morpholin-4-ylsulfonylanilino)acetamide
CID 46797702
2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2412490
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7699389
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 41152183
2-[[4-(3-chlorophenyl)-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2118188

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 99686561) is N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OESQBFSQIBWIGQ-DVECYGJZSA-N. The full InChI is InChI=1S/C28H32F3N5O5S2/c1-19-5-2-3-8-24(19)32-25(37)18-42-27-34-33-26(36(27)21-9-11-22(12-10-21)41-28(29,30)31)20-6-4-7-23(17-20)43(38,39)35-13-15-40-16-14-35/h4,6-7,9-12,17,19,24H,2-3,5,8,13-16,18H2,1H3,(H,32,37)/t19-,24+/m1/s1.
What are the key properties of N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 639.72 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 99686561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).