N-[(4R)-4-[(4-methylsulfanylphenyl)sulfonylmethyl]oxan-3-yl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide

C23H24F3N3O4S2 — CID 11180049

IUPACN-[(4R)-4-[(4-methylsulfanylphenyl)sulfonylmethyl]oxan-3-yl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
SMILESCSc1ccc(S(=O)(=O)C[C@@H]2CCOCC2NC(=O)Cc2nc3c(C(F)(F)F)cccc3[nH]2)cc1
InChIInChI=1S/C23H24F3N3O4S2/c1-34-15-5-7-16(8-6-15)35(31,32)13-14-9-10-33-12-19(14)28-21(30)11-20-27-18-4-2-3-17(22(18)29-20)23(24,25)26/h2-8,14,19H,9-13H2,1H3,(H,27,29)(H,28,30)/t14-,19?/m0/s1
InChIKeySTWKCFLJGNOOSD-KTQQKIMGSA-N
MW527.59 g/mol
LogP3.84
Rot. Bonds7

About N-[(4R)-4-[(4-methylsulfanylphenyl)sulfonylmethyl]oxan-3-yl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide

N-[(4R)-4-[(4-methylsulfanylphenyl)sulfonylmethyl]oxan-3-yl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide (PubChem CID 11180049) has the molecular formula C23H24F3N3O4S2 and a molecular weight of 527.59 g/mol. Its IUPAC name is N-[(4R)-4-[(4-methylsulfanylphenyl)sulfonylmethyl]oxan-3-yl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(4R)-4-[(4-methylsulfanylphenyl)sulfonylmethyl]oxan-3-yl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
PubChem CID11180049
Molecular FormulaC23H24F3N3O4S2
Molecular Weight527.59 g/mol
Exact Mass527.12
IUPAC NameN-[(4R)-4-[(4-methylsulfanylphenyl)sulfonylmethyl]oxan-3-yl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
SMILESCSc1ccc(S(=O)(=O)C[C@@H]2CCOCC2NC(=O)Cc2nc3c(C(F)(F)F)cccc3[nH]2)cc1
InChIInChI=1S/C23H24F3N3O4S2/c1-34-15-5-7-16(8-6-15)35(31,32)13-14-9-10-33-12-19(14)28-21(30)11-20-27-18-4-2-3-17(22(18)29-20)23(24,25)26/h2-8,14,19H,9-13H2,1H3,(H,27,29)(H,28,30)/t14-,19?/m0/s1
InChIKeySTWKCFLJGNOOSD-KTQQKIMGSA-N
XLogP3.84
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-[(4-methylsulfanylphenyl)sulfonylmethyl]oxan-3-yl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
The IUPAC name of N-[(4R)-4-[(4-methylsulfanylphenyl)sulfonylmethyl]oxan-3-yl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide (CID 11180049) is N-[(4R)-4-[(4-methylsulfanylphenyl)sulfonylmethyl]oxan-3-yl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide.
What is the SMILES notation for N-[(4R)-4-[(4-methylsulfanylphenyl)sulfonylmethyl]oxan-3-yl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
The canonical SMILES for N-[(4R)-4-[(4-methylsulfanylphenyl)sulfonylmethyl]oxan-3-yl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide is CSc1ccc(S(=O)(=O)C[C@@H]2CCOCC2NC(=O)Cc2nc3c(C(F)(F)F)cccc3[nH]2)cc1.
What is the InChIKey of N-[(4R)-4-[(4-methylsulfanylphenyl)sulfonylmethyl]oxan-3-yl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
The InChIKey is STWKCFLJGNOOSD-KTQQKIMGSA-N. The full InChI is InChI=1S/C23H24F3N3O4S2/c1-34-15-5-7-16(8-6-15)35(31,32)13-14-9-10-33-12-19(14)28-21(30)11-20-27-18-4-2-3-17(22(18)29-20)23(24,25)26/h2-8,14,19H,9-13H2,1H3,(H,27,29)(H,28,30)/t14-,19?/m0/s1.
What are the key properties of N-[(4R)-4-[(4-methylsulfanylphenyl)sulfonylmethyl]oxan-3-yl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
N-[(4R)-4-[(4-methylsulfanylphenyl)sulfonylmethyl]oxan-3-yl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide has a molecular weight of 527.59 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-4-[(4-methylsulfanylphenyl)sulfonylmethyl]oxan-3-yl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide is sourced from PubChem (CID 11180049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).