3-methyl-4-(trifluoromethylsulfonylamino)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]benzamide

C17H21F3N2O6S — CID 97339043

IUPAC3-methyl-4-(trifluoromethylsulfonylamino)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]benzamide
SMILESCc1cc(C(=O)NC[C@H]2COC3(CCOCC3)O2)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H21F3N2O6S/c1-11-8-12(2-3-14(11)22-29(24,25)17(18,19)20)15(23)21-9-13-10-27-16(28-13)4-6-26-7-5-16/h2-3,8,13,22H,4-7,9-10H2,1H3,(H,21,23)/t13-/m0/s1
InChIKeyFNXVTQYZKHXJCD-ZDUSSCGKSA-N
MW438.42 g/mol
LogP1.91
Rot. Bonds5

About 3-methyl-4-(trifluoromethylsulfonylamino)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]benzamide

3-methyl-4-(trifluoromethylsulfonylamino)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]benzamide (PubChem CID 97339043) has the molecular formula C17H21F3N2O6S and a molecular weight of 438.42 g/mol. Its IUPAC name is 3-methyl-4-(trifluoromethylsulfonylamino)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-methyl-4-(trifluoromethylsulfonylamino)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]benzamide
PubChem CID97339043
Molecular FormulaC17H21F3N2O6S
Molecular Weight438.42 g/mol
Exact Mass438.11
IUPAC Name3-methyl-4-(trifluoromethylsulfonylamino)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]benzamide
SMILESCc1cc(C(=O)NC[C@H]2COC3(CCOCC3)O2)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H21F3N2O6S/c1-11-8-12(2-3-14(11)22-29(24,25)17(18,19)20)15(23)21-9-13-10-27-16(28-13)4-6-26-7-5-16/h2-3,8,13,22H,4-7,9-10H2,1H3,(H,21,23)/t13-/m0/s1
InChIKeyFNXVTQYZKHXJCD-ZDUSSCGKSA-N
XLogP1.91
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(trifluoromethylsulfonylamino)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]benzamide?
The IUPAC name of 3-methyl-4-(trifluoromethylsulfonylamino)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]benzamide (CID 97339043) is 3-methyl-4-(trifluoromethylsulfonylamino)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]benzamide.
What is the SMILES notation for 3-methyl-4-(trifluoromethylsulfonylamino)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]benzamide?
The canonical SMILES for 3-methyl-4-(trifluoromethylsulfonylamino)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]benzamide is Cc1cc(C(=O)NC[C@H]2COC3(CCOCC3)O2)ccc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-methyl-4-(trifluoromethylsulfonylamino)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]benzamide?
The InChIKey is FNXVTQYZKHXJCD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21F3N2O6S/c1-11-8-12(2-3-14(11)22-29(24,25)17(18,19)20)15(23)21-9-13-10-27-16(28-13)4-6-26-7-5-16/h2-3,8,13,22H,4-7,9-10H2,1H3,(H,21,23)/t13-/m0/s1.
What are the key properties of 3-methyl-4-(trifluoromethylsulfonylamino)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]benzamide?
3-methyl-4-(trifluoromethylsulfonylamino)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]benzamide has a molecular weight of 438.42 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(trifluoromethylsulfonylamino)-N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]benzamide is sourced from PubChem (CID 97339043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).